tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-1H-indole-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate

C30H39FN4O5 — CID 142425937

About tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-1H-indole-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-1H-indole-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate (PubChem CID 142425937) has the molecular formula C30H39FN4O5 and a molecular weight of 554.66 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-1H-indole-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-1H-indole-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
• PubChem CID: 142425937
• Molecular Formula: C30H39FN4O5
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.29
• IUPAC Name: tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-1H-indole-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCC[C@@H](CNC(=O)c1c[nH]c2cc(-c3ccc(F)cc3)ccc12)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H39FN4O5/c1-29(2,3)39-27(37)32-15-7-8-22(35-28(38)40-30(4,5)6)17-34-26(36)24-18-33-25-16-20(11-14-23(24)25)19-9-12-21(31)13-10-19/h9-14,16,18,22,33H,7-8,15,17H2,1-6H3,(H,32,37)(H,34,36)(H,35,38)/t22-/m0/s1
• InChIKey: WYLXWCIUNQUHPJ-QFIPXVFZSA-N
• XLogP: 5.90
• TPSA: 121.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-[[6-(4-fluorophenyl)-1H-indole-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-1H-indole-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate (CID 142425937) is tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-1H-indole-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-1H-indole-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-1H-indole-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate is CC(C)(C)OC(=O)NCCC[C@@H](CNC(=O)c1c[nH]c2cc(-c3ccc(F)cc3)ccc12)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-1H-indole-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate?

The InChIKey is WYLXWCIUNQUHPJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H39FN4O5/c1-29(2,3)39-27(37)32-15-7-8-22(35-28(38)40-30(4,5)6)17-34-26(36)24-18-33-25-16-20(11-14-23(24)25)19-9-12-21(31)13-10-19/h9-14,16,18,22,33H,7-8,15,17H2,1-6H3,(H,32,37)(H,34,36)(H,35,38)/t22-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-1H-indole-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-1H-indole-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate has a molecular weight of 554.66 g/mol, XLogP of 5.90, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-1H-indole-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate is sourced from PubChem (CID 142425937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).