N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-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

C32H42ClN5O5 — CID 177107686

About N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-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-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-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 177107686) has the molecular formula C32H42ClN5O5 and a molecular weight of 612.17 g/mol. Its IUPAC name is N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-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-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-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: 177107686
• Molecular Formula: C32H42ClN5O5
• Molecular Weight: 612.17 g/mol
• Exact Mass: 611.29
• IUPAC Name: N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-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[C@@H]3CCNC3=O)C(=O)CCl)C4(C)C)cc12
• InChI: InChI=1S/C32H42ClN5O5/c1-16(2)11-24(37-29(41)23-13-19-17(3)7-6-8-21(19)35-23)31(43)38-15-20-26(32(20,4)5)27(38)30(42)36-22(25(39)14-33)12-18-9-10-34-28(18)40/h6-8,13,16,18,20,22,24,26-27,35H,9-12,14-15H2,1-5H3,(H,34,40)(H,36,42)(H,37,41)/t18-,20-,22-,24-,26-,27-/m0/s1
• InChIKey: ULFKBPLKPNMISU-YVUXHBNKSA-N
• XLogP: 2.92
• TPSA: 140.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.17
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	4
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-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-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-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-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 177107686) is N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-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-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-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-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-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[C@@H]3CCNC3=O)C(=O)CCl)C4(C)C)cc12.

What is the InChIKey of N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-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 ULFKBPLKPNMISU-YVUXHBNKSA-N. The full InChI is InChI=1S/C32H42ClN5O5/c1-16(2)11-24(37-29(41)23-13-19-17(3)7-6-8-21(19)35-23)31(43)38-15-20-26(32(20,4)5)27(38)30(42)36-22(25(39)14-33)12-18-9-10-34-28(18)40/h6-8,13,16,18,20,22,24,26-27,35H,9-12,14-15H2,1-5H3,(H,34,40)(H,36,42)(H,37,41)/t18-,20-,22-,24-,26-,27-/m0/s1.

What are the key properties of N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-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-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-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 612.17 g/mol, XLogP of 2.92, 11 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-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-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 177107686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).