4-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-4-carbamoylbutanamido}-4-[(1-{[1-({4-carbamimidamido-1-[(4-carbamimidamido-1-{[1-({1-[(2-{2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl}-2-oxoethyl)carbamoyl]-2-phenylethyl}carbamoyl)-2-phenylethyl]carbamoyl}butyl)carbamoyl]butyl}carbamoyl)-2-phenylethyl]carbamoyl}ethyl)carbamoyl]butanoic acid

• ChemBase ID: 132151
• Molecular Formular: C73H101N19O17
• Molecular Mass: 1516.70014
• Monoisotopic Mass: 1515.76228287
• SMILES: CC(C)C(C(=O)O)NC(=O)C1CCCN1C(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(Cc1ccc(cc1)O)N
• Canonical SMILES: NC(=N)NCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)C)Cc1ccccc1)Cc1ccccc1)CCCNC(=N)N)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccc(cc1)O)N)CCC(=O)N)CCC(=O)O)C)Cc1ccccc1
• InChI: InChI=1S/C73H101N19O17/c1-41(2)60(71(108)109)91-70(107)56-24-15-35-92(56)58(95)40-82-63(100)53(37-43-16-7-4-8-17-43)89-69(106)55(39-45-20-11-6-12-21-45)90-66(103)50(23-14-34-81-73(78)79)85-65(102)49(22-13-33-80-72(76)77)86-68(105)54(38-44-18-9-5-10-19-44)88-61(98)42(3)83-64(101)52(30-32-59(96)97)87-67(104)51(29-31-57(75)94)84-62(99)48(74)36-46-25-27-47(93)28-26-46/h4-12,16-21,25-28,41-42,48-56,60,93H,13-15,22-24,29-40,74H2,1-3H3,(H2,75,94)(H,82,100)(H,83,101)(H,84,99)(H,85,102)(H,86,105)(H,87,104)(H,88,98)(H,89,106)(H,90,103)(H,91,107)(H,96,97)(H,108,109)(H4,76,77,80)(H4,78,79,81)
• InChIKey: DBJLFIMKNWBLRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-4-carbamoylbutanamido}-4-[(1-{[1-({4-carbamimidamido-1-[(4-carbamimidamido-1-{[1-({1-[(2-{2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl}-2-oxoethyl)carbamoyl]-2-phenylethyl}carbamoyl)-2-phenylethyl]carbamoyl}butyl)carbamoyl]butyl}carbamoyl)-2-phenylethyl]carbamoyl}ethyl)carbamoyl]butanoic acid
• IUPAC Traditional name: 4-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-4-carbamoylbutanamido}-4-[(1-{[1-({4-carbamimidamido-1-[(4-carbamimidamido-1-{[1-({1-[(2-{2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl}-2-oxoethyl)carbamoyl]-2-phenylethyl}carbamoyl)-2-phenylethyl]carbamoyl}butyl)carbamoyl]butyl}carbamoyl)-2-phenylethyl]carbamoyl}ethyl)carbamoyl]butanoic acid
• Synonyms: Tyr-Gln-Glu-Ala-Phe-Arg-Arg-Phe-Phe-Gly-Pro-Val; [Tyr38, Phe42,46]-Osteocalcin fragment 38-49 human

Database IDs

• CAS Number: 129356-77-0
• MDL Number: MFCD00076321
• PubChem SID: 162226428
• PubChem CID: 16133116

CALCULATED PROPERTIES

• Acid pKa: 3.2775555
• H Acceptors: 24
• H Donor: 21
• LogD (pH = 5.5): -8.37253
• LogD (pH = 7.4): -6.693218
• Log P: -6.332445
• Molar Refractivity: 413.671 cm^3
• Polarizability: 152.6041 Å^3
• Polar Surface Area: 599.05 Å^2
• Rotatable Bonds: 45
• 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