tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate

C31H41FN4O6 — CID 154962198

About tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate (PubChem CID 154962198) has the molecular formula C31H41FN4O6 and a molecular weight of 584.69 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
• PubChem CID: 154962198
• Molecular Formula: C31H41FN4O6
• Molecular Weight: 584.69 g/mol
• Exact Mass: 584.30
• IUPAC Name: tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
• SMILES: COc1cccc2c(-c3ccc(F)cc3)c(C(=O)NC[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[nH]c12
• InChI: InChI=1S/C31H41FN4O6/c1-30(2,3)41-28(38)33-17-9-10-21(35-29(39)42-31(4,5)6)18-34-27(37)26-24(19-13-15-20(32)16-14-19)22-11-8-12-23(40-7)25(22)36-26/h8,11-16,21,36H,9-10,17-18H2,1-7H3,(H,33,38)(H,34,37)(H,35,39)/t21-/m0/s1
• InChIKey: WPNCROJSGQMBCM-NRFANRHFSA-N
• XLogP: 5.91
• TPSA: 130.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.69
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate (CID 154962198) is tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate is COc1cccc2c(-c3ccc(F)cc3)c(C(=O)NC[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[nH]c12.

What is the InChIKey of tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate?

The InChIKey is WPNCROJSGQMBCM-NRFANRHFSA-N. The full InChI is InChI=1S/C31H41FN4O6/c1-30(2,3)41-28(38)33-17-9-10-21(35-29(39)42-31(4,5)6)18-34-27(37)26-24(19-13-15-20(32)16-14-19)22-11-8-12-23(40-7)25(22)36-26/h8,11-16,21,36H,9-10,17-18H2,1-7H3,(H,33,38)(H,34,37)(H,35,39)/t21-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate has a molecular weight of 584.69 g/mol, XLogP of 5.91, 10 rotatable bonds, 4 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)-7-methoxy-1H-indole-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate is sourced from PubChem (CID 154962198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).