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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