2-amino-N-[1-({1-[(1-carbamoyl-2-phenylethyl)carbamoyl]-2-(1H-indol-3-yl)ethyl}carbamoyl)ethyl]-3-(1H-indol-3-yl)propanamide

• ChemBase ID: 133846
• Molecular Formular: C34H37N7O4
• Molecular Mass: 607.70208
• Monoisotopic Mass: 607.2907027
• SMILES: CC(C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC(Cc1ccccc1)C(=O)N)NC(=O)C(Cc1c[nH]c2c1cccc2)N
• Canonical SMILES: CC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)Cc1c[nH]c2c1cccc2)NC(=O)C(Cc1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C34H37N7O4/c1-20(39-33(44)26(35)16-22-18-37-27-13-7-5-11-24(22)27)32(43)41-30(17-23-19-38-28-14-8-6-12-25(23)28)34(45)40-29(31(36)42)15-21-9-3-2-4-10-21/h2-14,18-20,26,29-30,37-38H,15-17,35H2,1H3,(H2,36,42)(H,39,44)(H,40,45)(H,41,43)
• InChIKey: UGYIWLNWSAOAAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[1-({1-[(1-carbamoyl-2-phenylethyl)carbamoyl]-2-(1H-indol-3-yl)ethyl}carbamoyl)ethyl]-3-(1H-indol-3-yl)propanamide
• IUPAC Traditional name: 2-amino-N-[1-({1-[(1-carbamoyl-2-phenylethyl)carbamoyl]-2-(1H-indol-3-yl)ethyl}carbamoyl)ethyl]-3-(1H-indol-3-yl)propanamide
• Synonyms: D-Trp-Ala-Trp-D-Phe amide

Database IDs

• CAS Number: 104180-25-8
• PubChem SID: 162228123
• PubChem CID: 45157721

CALCULATED PROPERTIES

• Acid pKa: 12.087803
• H Acceptors: 5
• H Donor: 7
• LogD (pH = 5.5): 0.06437097
• LogD (pH = 7.4): 1.7229006
• Log P: 2.171292
• Molar Refractivity: 170.2417 cm^3
• Polarizability: 68.38688 Å^3
• Polar Surface Area: 187.99 Å^2
• Rotatable Bonds: 13
• 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