(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-2,6-diaminohexanamido]-5-[(diaminomethylidene)amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}acetamido)-3-phenylpropanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-5-[(diaminomethylidene)amino]pentanoic acid

• ChemBase ID: 127967
• Molecular Formular: C56H85N17O12
• Molecular Mass: 1188.3808
• Monoisotopic Mass: 1187.65636125
• SMILES: O=C(N[C@H](C(=O)N[C@H](C(=O)O)CCCN=C(N)N)Cc1ccccc1)[C@H]1N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H]2N(C(=O)[C@H]3N(C(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)CCCN=C(N)N)CCC3)CCC2)Cc2ccccc2)CO)CCC1
• Canonical SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCN=C(N)N)Cc1ccccc1)CO)Cc1ccccc1)CCCN=C(N)N)N
• InChI: InChI=1S/C56H85N17O12/c57-24-8-7-18-36(58)46(76)67-37(19-9-25-63-55(59)60)51(81)73-29-13-23-44(73)53(83)72-28-11-21-42(72)49(79)65-32-45(75)66-39(30-34-14-3-1-4-15-34)47(77)70-41(33-74)52(82)71-27-12-22-43(71)50(80)69-40(31-35-16-5-2-6-17-35)48(78)68-38(54(84)85)20-10-26-64-56(61)62/h1-6,14-17,36-44,74H,7-13,18-33,57-58H2,(H,65,79)(H,66,75)(H,67,76)(H,68,78)(H,69,80)(H,70,77)(H,84,85)(H4,59,60,63)(H4,61,62,64)/t36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
• InChIKey: FYSKZKQBTVLYEQ-FSLKYBNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-2,6-diaminohexanamido]-5-[(diaminomethylidene)amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}acetamido)-3-phenylpropanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-5-[(diaminomethylidene)amino]pentanoic acid
• IUPAC Traditional name: kallidin
• Synonyms: Kallidin

Database IDs

• CAS Number: 342-10-9
• PubChem SID: 162222283
• PubChem CID: 5311111
• Chemspider ID: 4470640
• MeSH Name: Kallidin
• Wikipedia Title: Kallidin

CALCULATED PROPERTIES

• Acid pKa: 3.3941946
• H Acceptors: 20
• H Donor: 14
• LogD (pH = 5.5): -14.513261
• LogD (pH = 7.4): -12.353103
• Log P: -7.0006256
• Molar Refractivity: 309.1072 cm^3
• Polarizability: 120.08739 Å^3
• Polar Surface Area: 473.9 Å^2
• Rotatable Bonds: 33
• Lipinski's Rule of Five: false