• ChemBase ID: 105466
• Molecular Formular: C71H110N24O18S
• Molecular Mass: 1619.8481
• Monoisotopic Mass: 1618.8150638
• SMILES: CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C1CCC(=O)N1)C(C)C)C(=O)N
• Canonical SMILES: CSCCC(C(=O)N)NC(=O)C(NC(=O)C(Cc1nc[nH]c1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1CCC(=O)N1)CCC(=O)N)CCCNC(=N)N)CC(C)C)CC(=O)N)CCC(=O)N)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)81-31-56(100)87-51(28-54(74)98)69(112)91-46(16-19-53(73)97)65(108)94-49(26-38-29-80-41-13-10-9-12-40(38)41)66(109)84-37(7)60(103)95-58(36(5)6)70(113)82-32-57(101)86-50(27-39-30-78-33-83-39)68(111)93-48(25-35(3)4)67(110)88-42(59(75)102)21-23-114-8/h9-10,12-13,29-30,33-37,42-51,58,80H,11,14-28,31-32H2,1-8H3,(H2,72,96)(H2,73,97)(H2,74,98)(H2,75,102)(H,78,83)(H,81,104)(H,82,113)(H,84,109)(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)
• InChIKey: QXZBMSIDSOZZHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• Synonyms: pyroGlu-Gln-Arg-Leu-Gly-Asn-Gln-Trp-Ala-Val-Gly-His-Leu-Met-NH₂; BOMBESIN

Database IDs

• CAS Number: 31362-50-2
• PubChem SID: 162092129
• PubChem CID: 16133891

CALCULATED PROPERTIES

• Acid pKa: 10.993889
• H Acceptors: 22
• H Donor: 23
• LogD (pH = 5.5): -12.3157015
• LogD (pH = 7.4): -11.56685
• Log P: -9.680986
• Molar Refractivity: 418.43 cm^3
• Polarizability: 160.03328 Å^3
• Polar Surface Area: 686.13 Å^2
• Rotatable Bonds: 51
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C
• RTECS: BD3480000

DETAILS

MP Biomedicals - 02190307

A tetradecapeptide that has biological activities in the central nervous system and gastrointestinal tract; also has thermoregulatory effects.

REFERENCES

• Bertaccini, G., et al., Br. J. Pharmac. , 52 : 219, (1974)
• Erspamer, V., et al., Br. J. Pharmac. , 52 : 227, (1974)
• Rivier, J.E. and Brown, M.R., Biochemistry , 17 : 1776, (1978).