(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-4-carbamoyl-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}butanamido]pentanamido]-4-methylpentanamido]acetamido}-3-carbamoylpropanamido]-N-[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-2-yl)ethyl]pentanediamide

• ChemBase ID: 126204
• Molecular Formular: C71H110N24O18S
• Molecular Mass: 1619.8481
• Monoisotopic Mass: 1618.8150638
• SMILES: C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](Cc1cc2ccccc2[nH]1)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]1CCC(=O)N1
• Canonical SMILES: CSCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)CCC(=O)N)CCCNC(=N)N)CC(C)C)CC(=O)N)CCC(=O)N)Cc1cc2c([nH]1)cccc2)C)CC(C)C
• InChI: InChI=1S/C71H110N24O18S/c1-34(2)24-47(92-62(105)43(14-11-22-79-71(76)77)89-64(107)45(15-18-52(72)96)90-63(106)44-17-20-55(99)85-44)61(104)80-31-56(100)87-51(29-54(74)98)69(112)91-46(16-19-53(73)97)65(108)94-50(27-39-26-38-12-9-10-13-41(38)84-39)66(109)83-37(7)60(103)95-58(36(5)6)70(113)81-32-57(101)86-49(28-40-30-78-33-82-40)68(111)93-48(25-35(3)4)67(110)88-42(59(75)102)21-23-114-8/h9-10,12-13,26,30,33-37,42-51,58,84H,11,14-25,27-29,31-32H2,1-8H3,(H2,72,96)(H2,73,97)(H2,74,98)(H2,75,102)(H,78,82)(H,80,104)(H,81,113)(H,83,109)(H,85,99)(H,86,101)(H,87,100)(H,88,110)(H,89,107)(H,90,106)(H,91,112)(H,92,105)(H,93,111)(H,94,108)(H,95,103)(H4,76,77,79)/t37-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,58-/m0/s1
• InChIKey: DNDCVAGJPBKION-DOPDSADYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-4-carbamoyl-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}butanamido]pentanamido]-4-methylpentanamido]acetamido}-3-carbamoylpropanamido]-N-[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-2-yl)ethyl]pentanediamide
• IUPAC Traditional name: bombesin
• Synonyms: Pyr-Gln-Arg-Leu-Gly-Asn-Gln-Trp-Ala-Val-Gly-His-Leu-Met-NH2; Bombesin

Database IDs

• CAS Number: 31362-50-2
• PubChem SID: 162220545
• PubChem CID: 71308164; 16133891
• CHEMBL: 437027
• Chemspider ID: 26286924
• IUPHAR ligand ID: 616
• Wikipedia Title: Bombesin

CALCULATED PROPERTIES

• Acid pKa: 10.985546
• H Acceptors: 22
• H Donor: 23
• LogD (pH = 5.5): -12.70778
• LogD (pH = 7.4): -12.226058
• Log P: -10.328074
• Molar Refractivity: 418.9836 cm^3
• Polarizability: 160.03339 Å^3
• Polar Surface Area: 686.13 Å^2
• Rotatable Bonds: 51
• Lipinski's Rule of Five: false