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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

3 API Suppliers, 2 USDMF, 1 JDMF

3 API Suppliers
2 USDMF
1 JDMF

DEVELOPMENTS

1 Drugs in Development

1 Drugs in Development

FINISHED DOSAGE FORMULATIONS

8 FDF Dossiers, 8 Europe

8 FDF Dossiers
8 Europe

DIGITAL CONTENT

5 NEWS #PharmaBuzz

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5 NEWS #PharmaBuzz

GLOBAL SALES INFORMATION

8 Finished Drug Prices

globalSalesInformation
8 Finished Drug Prices

MARKET PLACE

1 APIs

marketPlace
1 APIs

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

1DRUGS 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

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Chemistry

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Also known as: 89105-94-2, Chembl409436, Fibrinogen-binding inhibitor peptide, Dtxsid10433062, Hishisleuglyglyalalysglnalaglyaspval, Bdbm50034686

Molecular Formula

C₅₀H₈₀N₁₈O₁₆

Molecular Weight

1189.3 g/mol

InChI Key

STSKWZSBFZRSGP-GYDGUXFESA-N

1 2D Structure

Fibrinogen

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid

2.1.2 InChI

InChI=1S/C50H80N18O16/c1-24(2)13-33(67-48(81)34(15-29-18-55-23-60-29)66-44(77)30(52)14-28-17-54-22-59-28)45(78)58-19-37(70)56-20-38(71)61-27(6)43(76)64-31(9-7-8-12-51)47(80)65-32(10-11-36(53)69)46(79)62-26(5)42(75)57-21-39(72)63-35(16-40(73)74)49(82)68-41(25(3)4)50(83)84/h17-18,22-27,30-35,41H,7-16,19-21,51-52H2,1-6H3,(H2,53,69)(H,54,59)(H,55,60)(H,56,70)(H,57,75)(H,58,78)(H,61,71)(H,62,79)(H,63,72)(H,64,76)(H,65,80)(H,66,77)(H,67,81)(H,68,82)(H,73,74)(H,83,84)/t26-,27-,30-,31-,32-,33-,34-,35-,41-/m0/s1

2.1.3 InChI Key

STSKWZSBFZRSGP-GYDGUXFESA-N

2.1.4 Canonical SMILES

CC(C)CC(C(=O)NCC(=O)NCC(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC2=CN=CN2)N

2.1.5 Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC2=CN=CN2)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 89105-94-2

2. Chembl409436

3. Fibrinogen-binding Inhibitor Peptide

4. Dtxsid10433062

5. Hishisleuglyglyalalysglnalaglyaspval

6. Bdbm50034686

7. Mfcd00167528

8. Ncgc00167215-01

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₅₀H₈₀N₁₈O₁₆
Molecular Weight	1189.3 g/mol
XLogP3	-9.7
Hydrogen Bond Donor Count	18
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	39
Exact Mass	1188.59996854 g/mol
Monoisotopic Mass	1188.59996854 g/mol
Topological Polar Surface Area	547 Å²
Heavy Atom Count	84
Formal Charge	0
Complexity	2310
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1