4-{[({1-[(1-{[1-({1-[(4-carbamimidamido-1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}butyl)carbamoyl]ethyl}carbamoyl)-2-hydroxyethyl]carbamoyl}-2-phenylethyl)carbamoyl]-2-phenylethyl}carbamoyl)methyl]carbamoyl}-4-[2-(3-carbamoyl-2-{2-[3-carbamoyl-2-(3-methyl-2-{2-[(5-oxopyrrolidin-2-yl)formamido]acetamido}butanamido)propanamido]-3-carboxypropanamido}propanamido)-4-carboxybutanamido]butanoic acid

• ChemBase ID: 132178
• Molecular Formular: C75H102N20O27
• Molecular Mass: 1715.73018
• Monoisotopic Mass: 1714.7223281
• SMILES: CC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccc(cc1)O)C(=O)O)NC(=O)CNC(=O)C1CCC(=O)N1
• Canonical SMILES: OCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccc(cc1)O)CCCNC(=N)N)C)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(C)C)NC(=O)CNC(=O)C1CCC(=O)N1)CC(=O)N)CC(=O)O)CC(=O)N)CCC(=O)O)CCC(=O)O)Cc1ccccc1
• InChI: InChI=1S/C75H102N20O27/c1-36(2)61(95-57(102)34-82-63(110)43-20-23-55(100)84-43)73(120)92-49(31-54(77)99)70(117)91-50(32-60(107)108)71(118)90-48(30-53(76)98)69(116)88-45(22-25-59(105)106)66(113)87-44(21-24-58(103)104)64(111)81-33-56(101)85-46(27-38-11-6-4-7-12-38)67(114)89-47(28-39-13-8-5-9-14-39)68(115)94-52(35-96)72(119)83-37(3)62(109)86-42(15-10-26-80-75(78)79)65(112)93-51(74(121)122)29-40-16-18-41(97)19-17-40/h4-9,11-14,16-19,36-37,42-52,61,96-97H,10,15,20-35H2,1-3H3,(H2,76,98)(H2,77,99)(H,81,111)(H,82,110)(H,83,119)(H,84,100)(H,85,101)(H,86,109)(H,87,113)(H,88,116)(H,89,114)(H,90,118)(H,91,117)(H,92,120)(H,93,112)(H,94,115)(H,95,102)(H,103,104)(H,105,106)(H,107,108)(H,121,122)(H4,78,79,80)
• InChIKey: CBTOVBRASMPNTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[({1-[(1-{[1-({1-[(4-carbamimidamido-1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}butyl)carbamoyl]ethyl}carbamoyl)-2-hydroxyethyl]carbamoyl}-2-phenylethyl)carbamoyl]-2-phenylethyl}carbamoyl)methyl]carbamoyl}-4-[2-(3-carbamoyl-2-{2-[3-carbamoyl-2-(3-methyl-2-{2-[(5-oxopyrrolidin-2-yl)formamido]acetamido}butanamido)propanamido]-3-carboxypropanamido}propanamido)-4-carboxybutanamido]butanoic acid
• IUPAC Traditional name: 4-{[({1-[(1-{[1-({1-[(4-carbamimidamido-1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}butyl)carbamoyl]ethyl}carbamoyl)-2-hydroxyethyl]carbamoyl}-2-phenylethyl)carbamoyl]-2-phenylethyl}carbamoyl)methyl]carbamoyl}-4-[2-(3-carbamoyl-2-{2-[3-carbamoyl-2-(3-methyl-2-{2-[(5-oxopyrrolidin-2-yl)formamido]acetamido}butanamido)propanamido]-3-carboxypropanamido}propanamido)-4-carboxybutanamido]butanoic acid
• Synonyms: Fibrinopeptide B-Tyr

Database IDs

• CAS Number: 125455-56-3
• MDL Number: MFCD00076441
• PubChem SID: 162226455; 24894948
• PubChem CID: 16132941

CALCULATED PROPERTIES

• Acid pKa: 2.970513
• H Acceptors: 30
• H Donor: 26
• LogD (pH = 5.5): -16.99491
• LogD (pH = 7.4): -21.709475
• Log P: -12.150723
• Molar Refractivity: 424.398 cm^3
• Polarizability: 161.5553 Å^3
• Polar Surface Area: 774.24 Å^2
• Rotatable Bonds: 53
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - F7767

Amino Acid Sequence
pGlu-Gly-Val-Asn-Asp-Asn-Glu-Glu-Gly-Phe-Phe-Ser-Ala-Arg-Tyr