N-[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]carbazole-9-carboxamide

C41H51N5O7S — CID 158188981

About N-[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]carbazole-9-carboxamide

N-[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]carbazole-9-carboxamide (PubChem CID 158188981) has the molecular formula C41H51N5O7S and a molecular weight of 757.95 g/mol. Its IUPAC name is N-[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]carbazole-9-carboxamide.

Molecular Properties

• Compound Name: N-[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]carbazole-9-carboxamide
• PubChem CID: 158188981
• Molecular Formula: C41H51N5O7S
• Molecular Weight: 757.95 g/mol
• Exact Mass: 757.35
• IUPAC Name: N-[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]carbazole-9-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](NC(=O)n2c3ccccc3c3ccccc32)CN1C(=O)[C@@H](CC(=O)N1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C41H51N5O7S/c1-5-26-23-41(26,38(50)43-54(52,53)28-17-18-28)24-35(47)34-21-27(42-39(51)46-32-15-9-7-13-29(32)30-14-8-10-16-33(30)46)25-45(34)37(49)31(40(2,3)4)22-36(48)44-19-11-6-12-20-44/h5,7-10,13-16,26-28,31,34H,1,6,11-12,17-25H2,2-4H3,(H,42,51)(H,43,50)/t26-,27-,31-,34+,41-/m1/s1
• InChIKey: FZMUOBKNEFEDHT-ZVMJEHEFSA-N
• XLogP: 5.15
• TPSA: 154.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.95
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]carbazole-9-carboxamide?

The IUPAC name of N-[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]carbazole-9-carboxamide (CID 158188981) is N-[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]carbazole-9-carboxamide.

What is the SMILES notation for N-[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]carbazole-9-carboxamide?

The canonical SMILES for N-[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]carbazole-9-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](NC(=O)n2c3ccccc3c3ccccc32)CN1C(=O)[C@@H](CC(=O)N1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of N-[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]carbazole-9-carboxamide?

The InChIKey is FZMUOBKNEFEDHT-ZVMJEHEFSA-N. The full InChI is InChI=1S/C41H51N5O7S/c1-5-26-23-41(26,38(50)43-54(52,53)28-17-18-28)24-35(47)34-21-27(42-39(51)46-32-15-9-7-13-29(32)30-14-8-10-16-33(30)46)25-45(34)37(49)31(40(2,3)4)22-36(48)44-19-11-6-12-20-44/h5,7-10,13-16,26-28,31,34H,1,6,11-12,17-25H2,2-4H3,(H,42,51)(H,43,50)/t26-,27-,31-,34+,41-/m1/s1.

What are the key properties of N-[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]carbazole-9-carboxamide?

N-[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]carbazole-9-carboxamide has a molecular weight of 757.95 g/mol, XLogP of 5.15, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]carbazole-9-carboxamide is sourced from PubChem (CID 158188981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).