N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide

C31H44N4O5 — CID 166157236

About N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide

N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide (PubChem CID 166157236) has the molecular formula C31H44N4O5 and a molecular weight of 552.72 g/mol. Its IUPAC name is N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide
• PubChem CID: 166157236
• Molecular Formula: C31H44N4O5
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.33
• IUPAC Name: N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide
• SMILES: Cc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N[C@H](C(=O)CO)C(C)(C)C)C4(C)C)cc12
• InChI: InChI=1S/C31H44N4O5/c1-16(2)12-22(33-27(38)21-13-18-17(3)10-9-11-20(18)32-21)29(40)35-14-19-24(31(19,7)8)25(35)28(39)34-26(23(37)15-36)30(4,5)6/h9-11,13,16,19,22,24-26,32,36H,12,14-15H2,1-8H3,(H,33,38)(H,34,39)/t19-,22-,24-,25-,26+/m0/s1
• InChIKey: MWFLGJCHXCORQA-FGDDVOGPSA-N
• XLogP: 3.20
• TPSA: 131.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide (CID 166157236) is N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide is Cc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N[C@H](C(=O)CO)C(C)(C)C)C4(C)C)cc12.

What is the InChIKey of N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide?

The InChIKey is MWFLGJCHXCORQA-FGDDVOGPSA-N. The full InChI is InChI=1S/C31H44N4O5/c1-16(2)12-22(33-27(38)21-13-18-17(3)10-9-11-20(18)32-21)29(40)35-14-19-24(31(19,7)8)25(35)28(39)34-26(23(37)15-36)30(4,5)6/h9-11,13,16,19,22,24-26,32,36H,12,14-15H2,1-8H3,(H,33,38)(H,34,39)/t19-,22-,24-,25-,26+/m0/s1.

What are the key properties of N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide?

N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide has a molecular weight of 552.72 g/mol, XLogP of 3.20, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 166157236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).