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ACTIVE PHARMA INGREDIENTS

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Also known as: Ser-phe-leu-leu-arg-asn-pro-asn-asp-lys-tyr-glu-pro-phe, Thrombin receptor agonist, Ls-15542, Ser-phe-leu-leu-arg-asn-pro-asn-asp-lys-tyr-glu-pro-phe, >=97% (hplc)

Molecular Formula

C₈₁H₁₁₈N₂₀O₂₃

Molecular Weight

1739.9 g/mol

InChI Key

OXHYRVSBKWIFES-UHFFFAOYSA-N

1 2D Structure

Thrombin Receptor Activator Peptide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[[2-[[6-amino-2-[[2-[[4-amino-2-[[1-[4-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

2.1.2 InChI

InChI=1S/C81H118N20O23/c1-43(2)34-53(93-71(114)54(35-44(3)4)94-73(116)55(92-67(110)49(83)42-102)36-45-16-7-5-8-17-45)70(113)90-51(21-13-31-88-81(86)87)69(112)98-59(40-64(85)105)79(122)101-33-15-22-61(101)76(119)97-57(39-63(84)104)74(117)96-58(41-66(108)109)75(118)89-50(20-11-12-30-82)68(111)95-56(37-47-24-26-48(103)27-25-47)72(115)91-52(28-29-65(106)107)78(121)100-32-14-23-62(100)77(120)99-60(80(123)124)38-46-18-9-6-10-19-46/h5-10,16-19,24-27,43-44,49-62,102-103H,11-15,20-23,28-42,82-83H2,1-4H3,(H2,84,104)(H2,85,105)(H,89,118)(H,90,113)(H,91,115)(H,92,110)(H,93,114)(H,94,116)(H,95,111)(H,96,117)(H,97,119)(H,98,112)(H,99,120)(H,106,107)(H,108,109)(H,123,124)(H4,86,87,88)

2.1.3 InChI Key

OXHYRVSBKWIFES-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)N)C(=O)N1CCCC1C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCC(=O)O)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC=C4)C(=O)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(CO)N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Res (42-55)

2. Ser-phe-leu-leu-arg-asn-pro-asn-asp-lys-tyr-glu-pro-phe

3. Sfll

4. Thrombin Receptor Agonist Peptide (42-55)

5. Thrombin Receptor Peptide (42-55)

6. Thrombin Receptor-derived Polypeptide (42-55)

7. Trap-14 Peptide

8. Trp (42-55)

2.2.2 Depositor-Supplied Synonyms

1. Ser-phe-leu-leu-arg-asn-pro-asn-asp-lys-tyr-glu-pro-phe

2. Thrombin Receptor Agonist

3. Ls-15542

4. Ser-phe-leu-leu-arg-asn-pro-asn-asp-lys-tyr-glu-pro-phe, >=97% (hplc)

2.3 Create Date

2007-07-04

3 Chemical and Physical Properties

Molecular Formula	C₈₁H₁₁₈N₂₀O₂₃
Molecular Weight	1739.9 g/mol
XLogP3	-7.4
Hydrogen Bond Donor Count	23
Hydrogen Bond Acceptor Count	26
Rotatable Bond Count	54
Exact Mass	1738.86787009 g/mol
Monoisotopic Mass	1738.86787009 g/mol
Topological Polar Surface Area	713 Å²
Heavy Atom Count	124
Formal Charge	0
Complexity	3670
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	14
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1