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

C30H38ClFN4O6 — CID 166873133

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

tert-butyl N-[(2S)-1-[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]amino]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate (PubChem CID 166873133) has the molecular formula C30H38ClFN4O6 and a molecular weight of 605.11 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]amino]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]amino]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
• PubChem CID: 166873133
• Molecular Formula: C30H38ClFN4O6
• Molecular Weight: 605.11 g/mol
• Exact Mass: 604.25
• IUPAC Name: tert-butyl N-[(2S)-1-[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]amino]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC(O)C[C@@H](CNC(=O)c1[nH]c2ccc(F)cc2c1-c1ccccc1Cl)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H38ClFN4O6/c1-29(2,3)41-27(39)34-16-19(37)14-18(35-28(40)42-30(4,5)6)15-33-26(38)25-24(20-9-7-8-10-22(20)31)21-13-17(32)11-12-23(21)36-25/h7-13,18-19,36-37H,14-16H2,1-6H3,(H,33,38)(H,34,39)(H,35,40)/t18-,19?/m0/s1
• InChIKey: CFGGTPLETDRYIF-OYKVQYDMSA-N
• XLogP: 5.53
• TPSA: 141.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.11
LogP ≤ 5	5.53
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-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]amino]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]amino]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate (CID 166873133) is tert-butyl N-[(2S)-1-[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]amino]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2S)-1-[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]amino]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate is CC(C)(C)OC(=O)NCC(O)C[C@@H](CNC(=O)c1[nH]c2ccc(F)cc2c1-c1ccccc1Cl)NC(=O)OC(C)(C)C.

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

The InChIKey is CFGGTPLETDRYIF-OYKVQYDMSA-N. The full InChI is InChI=1S/C30H38ClFN4O6/c1-29(2,3)41-27(39)34-16-19(37)14-18(35-28(40)42-30(4,5)6)15-33-26(38)25-24(20-9-7-8-10-22(20)31)21-13-17(32)11-12-23(21)36-25/h7-13,18-19,36-37H,14-16H2,1-6H3,(H,33,38)(H,34,39)(H,35,40)/t18-,19?/m0/s1.

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

tert-butyl N-[(2S)-1-[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]amino]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate has a molecular weight of 605.11 g/mol, XLogP of 5.53, 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-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]amino]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate is sourced from PubChem (CID 166873133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).