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

C27H35ClN4O4 — CID 167331638

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

N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-chloro-3-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide (PubChem CID 167331638) has the molecular formula C27H35ClN4O4 and a molecular weight of 515.05 g/mol. Its IUPAC name is N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-chloro-3-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-chloro-3-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
• PubChem CID: 167331638
• Molecular Formula: C27H35ClN4O4
• Molecular Weight: 515.05 g/mol
• Exact Mass: 514.23
• IUPAC Name: N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-chloro-3-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C)C(=O)CCl)C2(C)C
• InChI: InChI=1S/C27H35ClN4O4/c1-14(2)10-20(31-24(34)19-11-16-8-6-7-9-18(16)30-19)26(36)32-13-17-22(27(17,4)5)23(32)25(35)29-15(3)21(33)12-28/h6-9,11,14-15,17,20,22-23,30H,10,12-13H2,1-5H3,(H,29,35)(H,31,34)/t15-,17-,20-,22-,23-/m0/s1
• InChIKey: AINLXMUOOWBKHW-SCVHRVOQSA-N
• XLogP: 3.11
• TPSA: 111.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.05
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-chloro-3-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide (CID 167331638) is N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-chloro-3-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide.

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

The canonical SMILES for N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-chloro-3-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C)C(=O)CCl)C2(C)C.

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

The InChIKey is AINLXMUOOWBKHW-SCVHRVOQSA-N. The full InChI is InChI=1S/C27H35ClN4O4/c1-14(2)10-20(31-24(34)19-11-16-8-6-7-9-18(16)30-19)26(36)32-13-17-22(27(17,4)5)23(32)25(35)29-15(3)21(33)12-28/h6-9,11,14-15,17,20,22-23,30H,10,12-13H2,1-5H3,(H,29,35)(H,31,34)/t15-,17-,20-,22-,23-/m0/s1.

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

N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-chloro-3-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 515.05 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-chloro-3-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 167331638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).