tert-butyl N-[1-({1-[(1-carbamoyl-2-phenylethyl)carbamoyl]-3-(methylsulfanyl)propyl}carbamoyl)-2-(1H-indol-3-yl)ethyl]carbamate

• ChemBase ID: 133417
• Molecular Formular: C30H39N5O5S
• Molecular Mass: 581.72616
• Monoisotopic Mass: 581.26719037
• SMILES: CC(C)(C)OC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC(CCSC)C(=O)NC(Cc1ccccc1)C(=O)N
• Canonical SMILES: CSCCC(C(=O)NC(C(=O)N)Cc1ccccc1)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H39N5O5S/c1-30(2,3)40-29(39)35-25(17-20-18-32-22-13-9-8-12-21(20)22)28(38)33-23(14-15-41-4)27(37)34-24(26(31)36)16-19-10-6-5-7-11-19/h5-13,18,23-25,32H,14-17H2,1-4H3,(H2,31,36)(H,33,38)(H,34,37)(H,35,39)
• InChIKey: KYRVGMSGNSHJEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-({1-[(1-carbamoyl-2-phenylethyl)carbamoyl]-3-(methylsulfanyl)propyl}carbamoyl)-2-(1H-indol-3-yl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-({1-[(1-carbamoyl-2-phenylethyl)carbamoyl]-3-(methylsulfanyl)propyl}carbamoyl)-2-(1H-indol-3-yl)ethyl]carbamate
• Synonyms: des-Asp3-Gastrin related peptide; Boc-Trp-Met-Phe amide

Database IDs

• CAS Number: 104180-24-7
• MDL Number: MFCD00057874
• PubChem SID: 24891686; 162227694
• PubChem CID: 3465723

CALCULATED PROPERTIES

• Acid pKa: 12.088284
• H Acceptors: 4
• H Donor: 5
• LogD (pH = 5.5): 3.0962484
• LogD (pH = 7.4): 3.0962408
• Log P: 3.0962486
• Molar Refractivity: 159.2005 cm^3
• Polarizability: 63.176163 Å^3
• Polar Surface Area: 155.41 Å^2
• Rotatable Bonds: 15
• 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

Product Information

• Purity: ≥97% (TLC)