tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate

C30H39FN4O6 — CID 166873095

About tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate (PubChem CID 166873095) has the molecular formula C30H39FN4O6 and a molecular weight of 570.66 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
• PubChem CID: 166873095
• Molecular Formula: C30H39FN4O6
• Molecular Weight: 570.66 g/mol
• Exact Mass: 570.29
• IUPAC Name: tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCC(O)[C@H](CNC(=O)c1[nH]c2ccccc2c1-c1ccc(F)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H39FN4O6/c1-29(2,3)40-27(38)32-16-15-23(36)22(35-28(39)41-30(4,5)6)17-33-26(37)25-24(18-11-13-19(31)14-12-18)20-9-7-8-10-21(20)34-25/h7-14,22-23,34,36H,15-17H2,1-6H3,(H,32,38)(H,33,37)(H,35,39)/t22-,23?/m0/s1
• InChIKey: ZYTHEJHGEAHFNW-NQCNTLBGSA-N
• XLogP: 4.87
• TPSA: 141.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.66
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate (CID 166873095) is tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate is CC(C)(C)OC(=O)NCCC(O)[C@H](CNC(=O)c1[nH]c2ccccc2c1-c1ccc(F)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate?

The InChIKey is ZYTHEJHGEAHFNW-NQCNTLBGSA-N. The full InChI is InChI=1S/C30H39FN4O6/c1-29(2,3)40-27(38)32-16-15-23(36)22(35-28(39)41-30(4,5)6)17-33-26(37)25-24(18-11-13-19(31)14-12-18)20-9-7-8-10-21(20)34-25/h7-14,22-23,34,36H,15-17H2,1-6H3,(H,32,38)(H,33,37)(H,35,39)/t22-,23?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate has a molecular weight of 570.66 g/mol, XLogP of 4.87, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate is sourced from PubChem (CID 166873095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).