N-[(1S)-2-[(1R,2S,5S)-2-[[(2S)-4-chloro-3-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide

C30H39ClN4O5 — CID 167331582

About N-[(1S)-2-[(1R,2S,5S)-2-[[(2S)-4-chloro-3-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide

N-[(1S)-2-[(1R,2S,5S)-2-[[(2S)-4-chloro-3-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 167331582) has the molecular formula C30H39ClN4O5 and a molecular weight of 571.12 g/mol. Its IUPAC name is N-[(1S)-2-[(1R,2S,5S)-2-[[(2S)-4-chloro-3-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[(1R,2S,5S)-2-[[(2S)-4-chloro-3-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide
• PubChem CID: 167331582
• Molecular Formula: C30H39ClN4O5
• Molecular Weight: 571.12 g/mol
• Exact Mass: 570.26
• IUPAC Name: N-[(1S)-2-[(1R,2S,5S)-2-[[(2S)-4-chloro-3-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N[C@H](C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N[C@@H](C)C(=O)CCl)C4(C)C)C3CCCCC3)cc12
• InChI: InChI=1S/C30H39ClN4O5/c1-16(22(36)14-31)32-28(38)26-24-19(30(24,2)3)15-35(26)29(39)25(17-9-6-5-7-10-17)34-27(37)21-13-18-20(33-21)11-8-12-23(18)40-4/h8,11-13,16-17,19,24-26,33H,5-7,9-10,14-15H2,1-4H3,(H,32,38)(H,34,37)/t16-,19-,24-,25-,26-/m0/s1
• InChIKey: BOPCPAGGKFPTRI-IYBZDWRZSA-N
• XLogP: 3.65
• TPSA: 120.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.12
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(1R,2S,5S)-2-[[(2S)-4-chloro-3-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide?

The IUPAC name of N-[(1S)-2-[(1R,2S,5S)-2-[[(2S)-4-chloro-3-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide (CID 167331582) is N-[(1S)-2-[(1R,2S,5S)-2-[[(2S)-4-chloro-3-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(1S)-2-[(1R,2S,5S)-2-[[(2S)-4-chloro-3-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide?

The canonical SMILES for N-[(1S)-2-[(1R,2S,5S)-2-[[(2S)-4-chloro-3-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)N[C@H](C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N[C@@H](C)C(=O)CCl)C4(C)C)C3CCCCC3)cc12.

What is the InChIKey of N-[(1S)-2-[(1R,2S,5S)-2-[[(2S)-4-chloro-3-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide?

The InChIKey is BOPCPAGGKFPTRI-IYBZDWRZSA-N. The full InChI is InChI=1S/C30H39ClN4O5/c1-16(22(36)14-31)32-28(38)26-24-19(30(24,2)3)15-35(26)29(39)25(17-9-6-5-7-10-17)34-27(37)21-13-18-20(33-21)11-8-12-23(18)40-4/h8,11-13,16-17,19,24-26,33H,5-7,9-10,14-15H2,1-4H3,(H,32,38)(H,34,37)/t16-,19-,24-,25-,26-/m0/s1.

What are the key properties of N-[(1S)-2-[(1R,2S,5S)-2-[[(2S)-4-chloro-3-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide?

N-[(1S)-2-[(1R,2S,5S)-2-[[(2S)-4-chloro-3-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 571.12 g/mol, XLogP of 3.65, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[(1R,2S,5S)-2-[[(2S)-4-chloro-3-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 167331582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).