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Also known as: Sura24, Unii-ny63er645e, Ny63er645e, Ser-thr-phe-lys-asn-trp-pro-phe-leu, Maveropepimut-s component sura24 [usan], 735328-90-2

Molecular Formula

C₅₇H₇₈N₁₂O₁₃

Molecular Weight

1139.3 g/mol

InChI Key

MXWIKVYFWGTISW-MRBLUXKGSA-N

1 2D Structure

Maveropepimut-S

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

2.1.2 InChI

InChI=1S/C57H78N12O13/c1-32(2)25-45(57(81)82)67-52(76)41(26-34-15-6-4-7-16-34)64-54(78)46-22-14-24-69(46)56(80)44(28-36-30-61-39-20-11-10-19-37(36)39)66-53(77)43(29-47(60)72)63-50(74)40(21-12-13-23-58)62-51(75)42(27-35-17-8-5-9-18-35)65-55(79)48(33(3)71)68-49(73)38(59)31-70/h4-11,15-20,30,32-33,38,40-46,48,61,70-71H,12-14,21-29,31,58-59H2,1-3H3,(H2,60,72)(H,62,75)(H,63,74)(H,64,78)(H,65,79)(H,66,77)(H,67,76)(H,68,73)(H,81,82)/t33-,38+,40+,41+,42+,43+,44+,45+,46+,48+/m1/s1

2.1.3 InChI Key

MXWIKVYFWGTISW-MRBLUXKGSA-N

2.1.4 Canonical SMILES

CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2CCCN2C(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(C(C)O)NC(=O)C(CO)N

2.1.5 Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CO)N)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Sura24

2. Unii-ny63er645e

3. Ny63er645e

4. Ser-thr-phe-lys-asn-trp-pro-phe-leu

5. Maveropepimut-s Component Sura24 [usan]

6. 735328-90-2

7. L-leucine, L-seryl-l-threonyl-l-phenylalanyl-l-lysyl-l-asparaginyl-l-tryptophyl-l-prolyl-l-phenylalanyl-

8. L-seryl-l-threonyl-l-phenylalanyl-l-lysyl-l-asparaginyl-l-tryptophyl-l-prolyl-l-phenylalanyl-l-leucine

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₅₇H₇₈N₁₂O₁₃
Molecular Weight	1139.3 g/mol
XLogP3	-1.9
Hydrogen Bond Donor Count	14
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	32
Exact Mass	1138.58113059 g/mol
Monoisotopic Mass	1138.58113059 g/mol
Topological Polar Surface Area	413 Å²
Heavy Atom Count	82
Formal Charge	0
Complexity	2160
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1