N-[(2S)-1-[(1R,2S,5S)-2-[[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-fluoro-1H-indole-2-carboxamide

C31H39ClFN5O5 — CID 166156955

About N-[(2S)-1-[(1R,2S,5S)-2-[[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-fluoro-1H-indole-2-carboxamide

N-[(2S)-1-[(1R,2S,5S)-2-[[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-fluoro-1H-indole-2-carboxamide (PubChem CID 166156955) has the molecular formula C31H39ClFN5O5 and a molecular weight of 616.13 g/mol. Its IUPAC name is N-[(2S)-1-[(1R,2S,5S)-2-[[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-fluoro-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(1R,2S,5S)-2-[[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-fluoro-1H-indole-2-carboxamide
• PubChem CID: 166156955
• Molecular Formula: C31H39ClFN5O5
• Molecular Weight: 616.13 g/mol
• Exact Mass: 615.26
• IUPAC Name: N-[(2S)-1-[(1R,2S,5S)-2-[[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-fluoro-1H-indole-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C[C@@H]1CCNC1=O)C(=O)CCl)C2(C)C
• InChI: InChI=1S/C31H39ClFN5O5/c1-15(2)10-23(37-28(41)22-12-17-19(33)6-5-7-20(17)35-22)30(43)38-14-18-25(31(18,3)4)26(38)29(42)36-21(24(39)13-32)11-16-8-9-34-27(16)40/h5-7,12,15-16,18,21,23,25-26,35H,8-11,13-14H2,1-4H3,(H,34,40)(H,36,42)(H,37,41)/t16-,18-,21?,23-,25-,26-/m0/s1
• InChIKey: DXMMDOAPJFNNBV-YBQBFELESA-N
• XLogP: 2.75
• 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	616.13
LogP ≤ 5	2.75
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-[[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-fluoro-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[(1R,2S,5S)-2-[[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-fluoro-1H-indole-2-carboxamide (CID 166156955) is N-[(2S)-1-[(1R,2S,5S)-2-[[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-fluoro-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(1R,2S,5S)-2-[[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-fluoro-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[(1R,2S,5S)-2-[[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-fluoro-1H-indole-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C[C@@H]1CCNC1=O)C(=O)CCl)C2(C)C.

What is the InChIKey of N-[(2S)-1-[(1R,2S,5S)-2-[[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-fluoro-1H-indole-2-carboxamide?

The InChIKey is DXMMDOAPJFNNBV-YBQBFELESA-N. The full InChI is InChI=1S/C31H39ClFN5O5/c1-15(2)10-23(37-28(41)22-12-17-19(33)6-5-7-20(17)35-22)30(43)38-14-18-25(31(18,3)4)26(38)29(42)36-21(24(39)13-32)11-16-8-9-34-27(16)40/h5-7,12,15-16,18,21,23,25-26,35H,8-11,13-14H2,1-4H3,(H,34,40)(H,36,42)(H,37,41)/t16-,18-,21?,23-,25-,26-/m0/s1.

What are the key properties of N-[(2S)-1-[(1R,2S,5S)-2-[[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-fluoro-1H-indole-2-carboxamide?

N-[(2S)-1-[(1R,2S,5S)-2-[[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-fluoro-1H-indole-2-carboxamide has a molecular weight of 616.13 g/mol, XLogP of 2.75, 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-[[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-fluoro-1H-indole-2-carboxamide is sourced from PubChem (CID 166156955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).