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

C33H44ClN5O5 — CID 166157186

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

N-[(2S)-1-[(1R,2S,5S)-2-[[4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide (PubChem CID 166157186) has the molecular formula C33H44ClN5O5 and a molecular weight of 626.20 g/mol. Its IUPAC name is N-[(2S)-1-[(1R,2S,5S)-2-[[4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(1R,2S,5S)-2-[[4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide
• PubChem CID: 166157186
• Molecular Formula: C33H44ClN5O5
• Molecular Weight: 626.20 g/mol
• Exact Mass: 625.30
• IUPAC Name: N-[(2S)-1-[(1R,2S,5S)-2-[[4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide
• SMILES: Cc1cccc2[nH]c(C(=O)N[C@H](C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)NC(C[C@@H]3CCCNC3=O)C(=O)CCl)C4(C)C)C(C)(C)C)cc12
• InChI: InChI=1S/C33H44ClN5O5/c1-17-9-7-11-21-19(17)14-23(36-21)29(42)38-27(32(2,3)4)31(44)39-16-20-25(33(20,5)6)26(39)30(43)37-22(24(40)15-34)13-18-10-8-12-35-28(18)41/h7,9,11,14,18,20,22,25-27,36H,8,10,12-13,15-16H2,1-6H3,(H,35,41)(H,37,43)(H,38,42)/t18-,20-,22?,25-,26-,27+/m0/s1
• InChIKey: WXODGBRRECYAPH-YHRXSXIQSA-N
• XLogP: 3.31
• TPSA: 140.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.20
LogP ≤ 5	3.31
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-oxopiperidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[(1R,2S,5S)-2-[[4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide (CID 166157186) is N-[(2S)-1-[(1R,2S,5S)-2-[[4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide.

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

The canonical SMILES for N-[(2S)-1-[(1R,2S,5S)-2-[[4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide is Cc1cccc2[nH]c(C(=O)N[C@H](C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)NC(C[C@@H]3CCCNC3=O)C(=O)CCl)C4(C)C)C(C)(C)C)cc12.

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

The InChIKey is WXODGBRRECYAPH-YHRXSXIQSA-N. The full InChI is InChI=1S/C33H44ClN5O5/c1-17-9-7-11-21-19(17)14-23(36-21)29(42)38-27(32(2,3)4)31(44)39-16-20-25(33(20,5)6)26(39)30(43)37-22(24(40)15-34)13-18-10-8-12-35-28(18)41/h7,9,11,14,18,20,22,25-27,36H,8,10,12-13,15-16H2,1-6H3,(H,35,41)(H,37,43)(H,38,42)/t18-,20-,22?,25-,26-,27+/m0/s1.

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

N-[(2S)-1-[(1R,2S,5S)-2-[[4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide has a molecular weight of 626.20 g/mol, XLogP of 3.31, 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-[[4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 166157186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).