[(5S)-5-[[(2R)-1-(cyclopropylsulfonylamino)-1-oxopent-4-en-2-yl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] benzo[b][1]benzazepine-11-carboxylate

C41H51N5O8S — CID 147165870

About [(5S)-5-[[(2R)-1-(cyclopropylsulfonylamino)-1-oxopent-4-en-2-yl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] benzo[b][1]benzazepine-11-carboxylate

[(5S)-5-[[(2R)-1-(cyclopropylsulfonylamino)-1-oxopent-4-en-2-yl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] benzo[b][1]benzazepine-11-carboxylate (PubChem CID 147165870) has the molecular formula C41H51N5O8S and a molecular weight of 773.95 g/mol. Its IUPAC name is [(5S)-5-[[(2R)-1-(cyclopropylsulfonylamino)-1-oxopent-4-en-2-yl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] benzo[b][1]benzazepine-11-carboxylate.

Molecular Properties

• Compound Name: [(5S)-5-[[(2R)-1-(cyclopropylsulfonylamino)-1-oxopent-4-en-2-yl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] benzo[b][1]benzazepine-11-carboxylate
• PubChem CID: 147165870
• Molecular Formula: C41H51N5O8S
• Molecular Weight: 773.95 g/mol
• Exact Mass: 773.35
• IUPAC Name: [(5S)-5-[[(2R)-1-(cyclopropylsulfonylamino)-1-oxopent-4-en-2-yl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] benzo[b][1]benzazepine-11-carboxylate
• SMILES: C=CC[C@@H](NC(=O)[C@@H]1CC(OC(=O)N2c3ccccc3C=Cc3ccccc32)CN1C(=O)[C@@H](CC(=O)N1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C41H51N5O8S/c1-5-13-32(37(48)43-55(52,53)30-20-21-30)42-38(49)35-24-29(26-45(35)39(50)31(41(2,3)4)25-36(47)44-22-11-6-12-23-44)54-40(51)46-33-16-9-7-14-27(33)18-19-28-15-8-10-17-34(28)46/h5,7-10,14-19,29-32,35H,1,6,11-13,20-26H2,2-4H3,(H,42,49)(H,43,48)/t29?,31-,32-,35+/m1/s1
• InChIKey: BWTGHFGIRHOLOL-XNDYRSJOSA-N
• XLogP: 5.15
• TPSA: 162.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.95
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[[(2R)-1-(cyclopropylsulfonylamino)-1-oxopent-4-en-2-yl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] benzo[b][1]benzazepine-11-carboxylate?

The IUPAC name of [(5S)-5-[[(2R)-1-(cyclopropylsulfonylamino)-1-oxopent-4-en-2-yl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] benzo[b][1]benzazepine-11-carboxylate (CID 147165870) is [(5S)-5-[[(2R)-1-(cyclopropylsulfonylamino)-1-oxopent-4-en-2-yl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] benzo[b][1]benzazepine-11-carboxylate.

What is the SMILES notation for [(5S)-5-[[(2R)-1-(cyclopropylsulfonylamino)-1-oxopent-4-en-2-yl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] benzo[b][1]benzazepine-11-carboxylate?

The canonical SMILES for [(5S)-5-[[(2R)-1-(cyclopropylsulfonylamino)-1-oxopent-4-en-2-yl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] benzo[b][1]benzazepine-11-carboxylate is C=CC[C@@H](NC(=O)[C@@H]1CC(OC(=O)N2c3ccccc3C=Cc3ccccc32)CN1C(=O)[C@@H](CC(=O)N1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of [(5S)-5-[[(2R)-1-(cyclopropylsulfonylamino)-1-oxopent-4-en-2-yl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] benzo[b][1]benzazepine-11-carboxylate?

The InChIKey is BWTGHFGIRHOLOL-XNDYRSJOSA-N. The full InChI is InChI=1S/C41H51N5O8S/c1-5-13-32(37(48)43-55(52,53)30-20-21-30)42-38(49)35-24-29(26-45(35)39(50)31(41(2,3)4)25-36(47)44-22-11-6-12-23-44)54-40(51)46-33-16-9-7-14-27(33)18-19-28-15-8-10-17-34(28)46/h5,7-10,14-19,29-32,35H,1,6,11-13,20-26H2,2-4H3,(H,42,49)(H,43,48)/t29?,31-,32-,35+/m1/s1.

What are the key properties of [(5S)-5-[[(2R)-1-(cyclopropylsulfonylamino)-1-oxopent-4-en-2-yl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] benzo[b][1]benzazepine-11-carboxylate?

[(5S)-5-[[(2R)-1-(cyclopropylsulfonylamino)-1-oxopent-4-en-2-yl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] benzo[b][1]benzazepine-11-carboxylate has a molecular weight of 773.95 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 [(5S)-5-[[(2R)-1-(cyclopropylsulfonylamino)-1-oxopent-4-en-2-yl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] benzo[b][1]benzazepine-11-carboxylate is sourced from PubChem (CID 147165870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).