4-(2-{[(tert-butoxy)carbonyl]amino}-2-{[(1S)-1-{[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamoyl}ethyl]carbamoyl}ethyl)phenyl tert-butyl carbonate

• ChemBase ID: 184385
• Molecular Formular: C29H43N5O9
• Molecular Mass: 605.67982
• Monoisotopic Mass: 605.30607798
• SMILES: N1(C(=O)CNC(=O)[C@@H](NC(=O)C(NC(=O)OC(C)(C)C)Cc2ccc(OC(=O)OC(C)(C)C)cc2)C)C(C(=O)N)CCC1
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)N[C@H](C(=O)NCC(=O)N1CCCC1C(=O)N)C)Cc1ccc(cc1)OC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H43N5O9/c1-17(24(37)31-16-22(35)34-14-8-9-21(34)23(30)36)32-25(38)20(33-26(39)42-28(2,3)4)15-18-10-12-19(13-11-18)41-27(40)43-29(5,6)7/h10-13,17,20-21H,8-9,14-16H2,1-7H3,(H2,30,36)(H,31,37)(H,32,38)(H,33,39)/t17-,20?,21?/m0/s1
• InChIKey: GPMQUFLHTOTVNB-RPCJCACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[(tert-butoxy)carbonyl]amino}-2-{[(1S)-1-{[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamoyl}ethyl]carbamoyl}ethyl)phenyl tert-butyl carbonate
• IUPAC Traditional name: 4-{2-[(tert-butoxycarbonyl)amino]-2-{[(1S)-1-{[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamoyl}ethyl]carbamoyl}ethyl}phenyl tert-butyl carbonate

Database IDs

• PubChem SID: 164240295
• PubChem CID: 16395958

CALCULATED PROPERTIES

• Acid pKa: 11.878452
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.1376258
• LogD (pH = 7.4): 1.1376132
• Log P: 1.1376259
• Molar Refractivity: 153.4605 cm^3
• Polarizability: 60.297535 Å^3
• Polar Surface Area: 195.46 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds