(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-5-[(diaminomethylidene)amino]-2-[2-(methylamino)acetamido]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylbutanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}propanoic acid

• ChemBase ID: 129383
• Molecular Formular: C42H65N13O10
• Molecular Mass: 912.0466
• Monoisotopic Mass: 911.49773535
• SMILES: C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC
• Canonical SMILES: CNCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C)Cc1[nH]cnc1)C(C)C)Cc1ccc(cc1)O)C(C)C)CCCN=C(N)N
• InChI: InChI=1S/C42H65N13O10/c1-22(2)33(53-35(58)28(50-32(57)20-45-6)9-7-15-47-42(43)44)38(61)51-29(17-25-11-13-27(56)14-12-25)36(59)54-34(23(3)4)39(62)52-30(18-26-19-46-21-48-26)40(63)55-16-8-10-31(55)37(60)49-24(5)41(64)65/h11-14,19,21-24,28-31,33-34,45,56H,7-10,15-18,20H2,1-6H3,(H,46,48)(H,49,60)(H,50,57)(H,51,61)(H,52,62)(H,53,58)(H,54,59)(H,64,65)(H4,43,44,47)/t24-,28-,29-,30-,31-,33-,34-/m0/s1
• InChIKey: PFGWGEPQIUAZME-NXSMLHPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-5-[(diaminomethylidene)amino]-2-[2-(methylamino)acetamido]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylbutanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}propanoic acid
• IUPAC Traditional name: saralasin
• Synonyms: Sar-Arg-Val-Tyr-Val-His-Pro-Ala; Saralasin

Database IDs

• CAS Number: 34273-10-4
• PubChem SID: 162223677
• PubChem CID: 6324663
• CHEMBL: 938
• Wikipedia Title: Saralasin

CALCULATED PROPERTIES

• Acid pKa: 3.4140317
• H Acceptors: 15
• H Donor: 12
• LogD (pH = 5.5): -7.7682366
• LogD (pH = 7.4): -5.6235723
• Log P: -4.689107
• Molar Refractivity: 234.8347 cm^3
• Polarizability: 91.12914 Å^3
• Polar Surface Area: 357.55 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false