4-[2-(2-amino-3-carboxypropanamido)-3-phenylpropanamido]-4-{[1-({1-[2-({1-[(1-{[1-({1-[(3-carbamoyl-1-carboxypropyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-[4-(sulfooxy)phenyl]ethyl]carbamoyl}-3-carboxypropyl)carbamoyl]-3-carboxypropyl}carbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl}carbamoyl)-3-carboxypropyl]carbamoyl}butanoic acid

• ChemBase ID: 131347
• Molecular Formular: C64H90N12O27S
• Molecular Mass: 1491.5286
• Monoisotopic Mass: 1490.57590668
• SMILES: CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(cc1)OS(=O)(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)N
• Canonical SMILES: CCC(C(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCC(=O)N)CC(C)C)Cc1ccc(cc1)OS(=O)(=O)O)CCC(=O)O)CCC(=O)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1)CCC(=O)O)CCC(=O)O)C
• InChI: InChI=1S/C64H90N12O27S/c1-5-33(4)53(75-58(92)41(21-26-51(84)85)68-55(89)38(18-23-48(78)79)69-60(94)44(29-34-10-7-6-8-11-34)72-54(88)37(65)31-52(86)87)63(97)76-27-9-12-46(76)62(96)70-40(20-25-50(82)83)56(90)67-39(19-24-49(80)81)57(91)74-45(30-35-13-15-36(16-14-35)103-104(100,101)102)61(95)73-43(28-32(2)3)59(93)71-42(64(98)99)17-22-47(66)77/h6-8,10-11,13-16,32-33,37-46,53H,5,9,12,17-31,65H2,1-4H3,(H2,66,77)(H,67,90)(H,68,89)(H,69,94)(H,70,96)(H,71,93)(H,72,88)(H,73,95)(H,74,91)(H,75,92)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,98,99)(H,100,101,102)
• InChIKey: DRTFLFZDIZEZKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-amino-3-carboxypropanamido)-3-phenylpropanamido]-4-{[1-({1-[2-({1-[(1-{[1-({1-[(3-carbamoyl-1-carboxypropyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-[4-(sulfooxy)phenyl]ethyl]carbamoyl}-3-carboxypropyl)carbamoyl]-3-carboxypropyl}carbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl}carbamoyl)-3-carboxypropyl]carbamoyl}butanoic acid
• IUPAC Traditional name: 4-[2-(2-amino-3-carboxypropanamido)-3-phenylpropanamido]-4-{[1-({1-[2-({1-[(1-{[1-({1-[(3-carbamoyl-1-carboxypropyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-[4-(sulfooxy)phenyl]ethyl]carbamoyl}-3-carboxypropyl)carbamoyl]-3-carboxypropyl}carbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl}carbamoyl)-3-carboxypropyl]carbamoyl}butanoic acid
• Synonyms: [Tyr(SO3H)63]-Hirudin Fragment 55-65

Database IDs

• CAS Number: 109528-50-9
• MDL Number: MFCD00076568
• PubChem SID: 162225625; 24895831
• PubChem CID: 16132485

CALCULATED PROPERTIES

• Acid pKa: -2.0350995
• H Acceptors: 27
• H Donor: 18
• LogD (pH = 5.5): -15.867873
• LogD (pH = 7.4): -24.867119
• Log P: -4.7798567
• Molar Refractivity: 351.4509 cm^3
• Polarizability: 139.08853 Å^3
• Polar Surface Area: 638.72 Å^2
• Rotatable Bonds: 47
• Lipinski's Rule of Five: false