2-{2-[2-(2-{2-[2-amino-3-(1H-indol-3-yl)propanamido]propanamido}-3-methylbutanamido)acetamido]-3-(1H-imidazol-5-yl)propanamido}-N-[1-carbamoyl-3-(methylsulfanyl)propyl]-4-methylpentanamide

• ChemBase ID: 132040
• Molecular Formular: C38H57N11O7S
• Molecular Mass: 811.99368
• Monoisotopic Mass: 811.41631422
• SMILES: CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(Cc1c[nH]c2c1cccc2)N
• Canonical SMILES: CSCCC(C(=O)N)NC(=O)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)N)C)CC(C)C
• InChI: InChI=1S/C38H57N11O7S/c1-20(2)13-29(36(54)47-28(33(40)51)11-12-57-6)48-37(55)30(15-24-17-41-19-44-24)46-31(50)18-43-38(56)32(21(3)4)49-34(52)22(5)45-35(53)26(39)14-23-16-42-27-10-8-7-9-25(23)27/h7-10,16-17,19-22,26,28-30,32,42H,11-15,18,39H2,1-6H3,(H2,40,51)(H,41,44)(H,43,56)(H,45,53)(H,46,50)(H,47,54)(H,48,55)(H,49,52)
• InChIKey: FDJOMAIZVIIHGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(2-{2-[2-amino-3-(1H-indol-3-yl)propanamido]propanamido}-3-methylbutanamido)acetamido]-3-(1H-imidazol-5-yl)propanamido}-N-[1-carbamoyl-3-(methylsulfanyl)propyl]-4-methylpentanamide
• IUPAC Traditional name: 2-{2-[2-(2-{2-[2-amino-3-(1H-indol-3-yl)propanamido]propanamido}-3-methylbutanamido)acetamido]-3-(3H-imidazol-4-yl)propanamido}-N-[1-carbamoyl-3-(methylsulfanyl)propyl]-4-methylpentanamide
• Synonyms: Trp-Ala-Val-Gly-His-Leu-Met-NH2; Bombesin fragment 8-14

Database IDs

• CAS Number: 55749-98-9
• MDL Number: MFCD00133147
• PubChem SID: 162226317
• PubChem CID: 4584007

CALCULATED PROPERTIES

• Acid pKa: 11.598136
• H Acceptors: 9
• H Donor: 10
• LogD (pH = 5.5): -4.0303345
• LogD (pH = 7.4): -1.907221
• Log P: -1.3962541
• Molar Refractivity: 214.6351 cm^3
• Polarizability: 84.77651 Å^3
• Polar Surface Area: 288.18 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... GRP(2922)

DETAILS

Sigma Aldrich - B1150

Biochem/physiol Actions
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