2-[2-amino-3-(1H-indol-3-yl)propanamido]-N-{4-carbamimidamido-1-[(1-carbamoyl-2-phenylethyl)carbamoyl]butyl}hexanamide

• ChemBase ID: 103886
• Molecular Formular: C32H45N9O4
• Molecular Mass: 619.7576
• Monoisotopic Mass: 619.35945097
• SMILES: CCCCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(=O)N
• Canonical SMILES: CCCCC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CCCNC(=N)N)NC(=O)C(Cc1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C32H45N9O4/c1-2-3-13-25(39-29(43)23(33)18-21-19-38-24-14-8-7-12-22(21)24)30(44)40-26(15-9-16-37-32(35)36)31(45)41-27(28(34)42)17-20-10-5-4-6-11-20/h4-8,10-12,14,19,23,25-27,38H,2-3,9,13,15-18,33H2,1H3,(H2,34,42)(H,39,43)(H,40,44)(H,41,45)(H4,35,36,37)
• InChIKey: QQBQWNIRLRQILS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-amino-3-(1H-indol-3-yl)propanamido]-N-{4-carbamimidamido-1-[(1-carbamoyl-2-phenylethyl)carbamoyl]butyl}hexanamide
• IUPAC Traditional name: 2-[2-amino-3-(1H-indol-3-yl)propanamido]-N-{4-carbamimidamido-1-[(1-carbamoyl-2-phenylethyl)carbamoyl]butyl}hexanamide
• Synonyms: TRP-NLE-ARG-PHE AMIDE

Database IDs

• CAS Number: 83903-33-7
• PubChem SID: 162091356
• PubChem CID: 21121915

CALCULATED PROPERTIES

• Acid pKa: 12.240281
• H Acceptors: 8
• H Donor: 9
• LogD (pH = 5.5): -3.6046953
• LogD (pH = 7.4): -1.9415815
• Log P: 0.53092164
• Molar Refractivity: 181.688 cm^3
• Polarizability: 67.6338 Å^3
• Polar Surface Area: 234.1 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02153185

Acetate salt A molluscan cardioexcitatory neuropeptide analog.