9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 219475
• Molecular Formular: C27H28N4O5
• Molecular Mass: 488.53502
• Monoisotopic Mass: 488.20597002
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2)c3
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc2c(c1)c(=O)n1c(n2)CCC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H28N4O5/c1-27(2,3)36-26(34)30-22(13-16-15-28-20-8-5-4-7-18(16)20)25(33)35-17-10-11-21-19(14-17)24(32)31-12-6-9-23(31)29-21/h4-5,7-8,10-11,14-15,22,28H,6,9,12-13H2,1-3H3,(H,30,34)/t22-/m0/s1
• InChIKey: NMWIFARDLGDIFW-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: 9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoate

Database IDs

• PubChem SID: 164275385
• PubChem CID: 16409382

CALCULATED PROPERTIES

• Acid pKa: 12.909307
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7161222
• LogD (pH = 7.4): 3.7231095
• Log P: 3.7232006
• Molar Refractivity: 134.7464 cm^3
• Polarizability: 51.952324 Å^3
• Polar Surface Area: 113.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds