EUROAPI, the leading small molecules API player, provides both API sales & CDMO services.

ACCESS ALL DATA
Browse all information
CHEMISTRY
Discover Molecule Insights

DEVELOPMENTS

4 Drugs in Development

4 Drugs in Development

DIGITAL CONTENT

1 NEWS #PharmaBuzz

media
1 NEWS #PharmaBuzz

Synopsis

ACTIVE PHARMA INGREDIENTS

API Suppliers

USDMF

CEP/COS

JDMF

EU WC

KDMF

NDC API

VMF

Listed Suppliers

API REF. PRICE (USD/KG)

$ 0

MARKET PLACE

API

FDF

0INTERMEDIATES

FINISHED DOSAGE FORMULATIONS

FDF Dossiers

FDA Orange Book

Europe

Canada

Australia

South Africa

Listed Dossiers

4DRUGS IN DEVELOPMENT

DRUG PRODUCT COMPOSITIONS

REF. STANDARDS OR IMPURITIES

EDQM

USP

Others

PATENTS & EXCLUSIVITIES

US Patents

US Exclusivities

Health Canada Patents

DIGITAL CONTENT

Data Compilation #PharmaFlow

Stock Recap #PipelineProspector

Weekly News Recap #Phispers

News #PharmaBuzz

GLOBAL SALES INFORMATION

US Medicaid (USD)

Annual Reports (USD Million)

Finished Drug Prices

0RELATED EXCIPIENT COMPANIES

0EXCIPIENTS BY APPLICATIONS

Chemistry

Click the arrow to open the dropdown

Click the button for full data set

Also known as: Gersizangitide [inn], Unii-xbl53gsj6y, Xbl53gsj6y, 2417491-82-6, Leu-arg-arg-phe-ser-thr-ala-pro-phe-ala-phe-ile-asp-ile-asn-asp-val-ile-asn-phe-nh2, Axt107

Molecular Formula

C₁₁₁H₁₆₇N₂₉O₂₈

Molecular Weight

2355.7 g/mol

InChI Key

YVOJSNXOGANXSQ-BZHNYRKKSA-N

1 2D Structure

Gersizangitide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-3-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

2.1.2 InChI

InChI=1S/C111H167N29O28/c1-14-58(8)86(105(164)132-76(52-82(114)144)98(157)129-77(53-83(145)146)100(159)135-85(57(6)7)104(163)138-88(60(10)16-3)107(166)131-75(51-81(113)143)97(156)126-71(90(115)149)47-64-32-21-17-22-33-64)137-101(160)78(54-84(147)148)133-106(165)87(59(9)15-2)136-99(158)74(50-67-38-27-20-28-39-67)127-91(150)61(11)122-95(154)72(48-65-34-23-18-24-35-65)130-103(162)80-42-31-45-140(80)109(168)62(12)123-108(167)89(63(13)142)139-102(161)79(55-141)134-96(155)73(49-66-36-25-19-26-37-66)128-94(153)70(41-30-44-121-111(118)119)125-93(152)69(40-29-43-120-110(116)117)124-92(151)68(112)46-56(4)5/h17-28,32-39,56-63,68-80,85-89,141-142H,14-16,29-31,40-55,112H2,1-13H3,(H2,113,143)(H2,114,144)(H2,115,149)(H,122,154)(H,123,167)(H,124,151)(H,125,152)(H,126,156)(H,127,150)(H,128,153)(H,129,157)(H,130,162)(H,131,166)(H,132,164)(H,133,165)(H,134,155)(H,135,159)(H,136,158)(H,137,160)(H,138,163)(H,139,161)(H,145,146)(H,147,148)(H4,116,117,120)(H4,118,119,121)/t58-,59-,60-,61-,62-,63+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,85-,86-,87-,88-,89-/m0/s1

2.1.3 InChI Key

YVOJSNXOGANXSQ-BZHNYRKKSA-N

2.1.4 Canonical SMILES

CCC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(C(C)CC)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(C)NC(=O)C(CC3=CC=CC=C3)NC(=O)C4CCCN4C(=O)C(C)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)N

2.1.5 Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H]4CCCN4C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Axt107

2.2.2 Depositor-Supplied Synonyms

1. Gersizangitide [inn]

2. Unii-xbl53gsj6y

3. Xbl53gsj6y

4. 2417491-82-6

5. Leu-arg-arg-phe-ser-thr-ala-pro-phe-ala-phe-ile-asp-ile-asn-asp-val-ile-asn-phe-nh2

6. Axt107

7. Glxc-26939

8. Akos040757754

2.3 Create Date

2022-02-24

3 Chemical and Physical Properties

Molecular Formula	C₁₁₁H₁₆₇N₂₉O₂₈
Molecular Weight	2355.7 g/mol
XLogP3	-3.6
Hydrogen Bond Donor Count	32
Hydrogen Bond Acceptor Count	31
Rotatable Bond Count	75
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	938
Heavy Atom Count	168
Formal Charge	0
Complexity	5230
Isotope Atom Count	0
Defined Atom Stereocenter Count	24
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1