4-{2-[2-(2-aminoacetamido)-3-phenylpropanamido]-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-(4-hydroxyphenyl)ethyl}carbamoyl)-2-phenylethyl]carbamoyl}butyl)carbamoyl]butyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl)carbamoyl]butanoic acid

• ChemBase ID: 105383
• Molecular Formular: C75H104N20O19
• Molecular Mass: 1589.75086
• Monoisotopic Mass: 1588.77866121
• SMILES: CC(C)C(NC(=O)C1CCCN1C(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(Cc1ccccc1)NC(=O)CN)C(=O)O
• Canonical SMILES: NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)C)Cc1ccc(cc1)O)Cc1ccccc1)CCCNC(=N)N)CCCNC(=N)N)Cc1ccc(cc1)O)C)CCC(=O)O)CCC(=O)N)Cc1ccccc1
• InChI: InChI=1S/C75H104N20O19/c1-41(2)62(73(113)114)94-72(112)57-19-12-34-95(57)60(100)40-84-64(104)53(37-45-20-24-47(96)25-21-45)92-71(111)56(36-44-15-8-5-9-16-44)93-67(107)50(18-11-33-83-75(80)81)87-66(106)49(17-10-32-82-74(78)79)88-70(110)55(38-46-22-26-48(97)27-23-46)91-63(103)42(3)85-65(105)52(29-31-61(101)102)89-68(108)51(28-30-58(77)98)90-69(109)54(86-59(99)39-76)35-43-13-6-4-7-14-43/h4-9,13-16,20-27,41-42,49-57,62,96-97H,10-12,17-19,28-40,76H2,1-3H3,(H2,77,98)(H,84,104)(H,85,105)(H,86,99)(H,87,106)(H,88,110)(H,89,108)(H,90,109)(H,91,103)(H,92,111)(H,93,107)(H,94,112)(H,101,102)(H,113,114)(H4,78,79,82)(H4,80,81,83)
• InChIKey: FRSSONJBDAMKPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[2-(2-aminoacetamido)-3-phenylpropanamido]-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-(4-hydroxyphenyl)ethyl}carbamoyl)-2-phenylethyl]carbamoyl}butyl)carbamoyl]butyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl)carbamoyl]butanoic acid
• IUPAC Traditional name: 4-{2-[2-(2-aminoacetamido)-3-phenylpropanamido]-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-(4-hydroxyphenyl)ethyl}carbamoyl)-2-phenylethyl]carbamoyl}butyl)carbamoyl]butyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl)carbamoyl]butanoic acid
• Synonyms: OSTEOCALCIN, Fragment 37-49

Database IDs

• CAS Number: 89458-24-2
• PubChem SID: 162093604
• PubChem CID: 44134874

CALCULATED PROPERTIES

• Acid pKa: 3.2775416
• H Acceptors: 26
• H Donor: 23
• LogD (pH = 5.5): -9.869227
• LogD (pH = 7.4): -8.179055
• Log P: -7.8540506
• Molar Refractivity: 428.4554 cm^3
• Polarizability: 158.19257 Å^3
• Polar Surface Area: 648.38 Å^2
• Rotatable Bonds: 47
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 02159983

Gly-Phe-Gln-Glu-Ala-Tyr-Arg-Arg-Phe-Tyr-Gly-Pro-Val
Purity: 97%