[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (6S,6aS)-8-[(E)-3-amino-3-oxoprop-1-enyl]-4,6-dihydroxy-3-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C41H47N7O11 — CID 155468799

About [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (6S,6aS)-8-[(E)-3-amino-3-oxoprop-1-enyl]-4,6-dihydroxy-3-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (6S,6aS)-8-[(E)-3-amino-3-oxoprop-1-enyl]-4,6-dihydroxy-3-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 155468799) has the molecular formula C41H47N7O11 and a molecular weight of 813.86 g/mol. Its IUPAC name is [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (6S,6aS)-8-[(E)-3-amino-3-oxoprop-1-enyl]-4,6-dihydroxy-3-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (6S,6aS)-8-[(E)-3-amino-3-oxoprop-1-enyl]-4,6-dihydroxy-3-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 155468799
• Molecular Formula: C41H47N7O11
• Molecular Weight: 813.86 g/mol
• Exact Mass: 813.33
• IUPAC Name: [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (6S,6aS)-8-[(E)-3-amino-3-oxoprop-1-enyl]-4,6-dihydroxy-3-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: Cc1ccc2c(c1O)N(C(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc1)[C@@H](O)[C@@H]1CC(/C=C/C(N)=O)=CN1C2=O
• InChI: InChI=1S/C41H47N7O11/c1-23(2)35(45-31(50)7-5-4-6-18-46-33(52)16-17-34(46)53)38(55)43-20-32(51)44-27-12-9-25(10-13-27)22-59-41(58)48-36-28(14-8-24(3)37(36)54)39(56)47-21-26(11-15-30(42)49)19-29(47)40(48)57/h8-17,21,23,29,35,40,54,57H,4-7,18-20,22H2,1-3H3,(H2,42,49)(H,43,55)(H,44,51)(H,45,50)/b15-11+/t29-,35?,40-/m0/s1
• InChIKey: KEHXLJKGADVQGT-WIQHYJRGSA-N
• XLogP: 2.00
• TPSA: 258.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.86
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (6S,6aS)-8-[(E)-3-amino-3-oxoprop-1-enyl]-4,6-dihydroxy-3-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (6S,6aS)-8-[(E)-3-amino-3-oxoprop-1-enyl]-4,6-dihydroxy-3-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 155468799) is [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (6S,6aS)-8-[(E)-3-amino-3-oxoprop-1-enyl]-4,6-dihydroxy-3-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (6S,6aS)-8-[(E)-3-amino-3-oxoprop-1-enyl]-4,6-dihydroxy-3-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (6S,6aS)-8-[(E)-3-amino-3-oxoprop-1-enyl]-4,6-dihydroxy-3-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is Cc1ccc2c(c1O)N(C(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc1)[C@@H](O)[C@@H]1CC(/C=C/C(N)=O)=CN1C2=O.

What is the InChIKey of [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (6S,6aS)-8-[(E)-3-amino-3-oxoprop-1-enyl]-4,6-dihydroxy-3-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is KEHXLJKGADVQGT-WIQHYJRGSA-N. The full InChI is InChI=1S/C41H47N7O11/c1-23(2)35(45-31(50)7-5-4-6-18-46-33(52)16-17-34(46)53)38(55)43-20-32(51)44-27-12-9-25(10-13-27)22-59-41(58)48-36-28(14-8-24(3)37(36)54)39(56)47-21-26(11-15-30(42)49)19-29(47)40(48)57/h8-17,21,23,29,35,40,54,57H,4-7,18-20,22H2,1-3H3,(H2,42,49)(H,43,55)(H,44,51)(H,45,50)/b15-11+/t29-,35?,40-/m0/s1.

What are the key properties of [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (6S,6aS)-8-[(E)-3-amino-3-oxoprop-1-enyl]-4,6-dihydroxy-3-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (6S,6aS)-8-[(E)-3-amino-3-oxoprop-1-enyl]-4,6-dihydroxy-3-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 813.86 g/mol, XLogP of 2.00, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (6S,6aS)-8-[(E)-3-amino-3-oxoprop-1-enyl]-4,6-dihydroxy-3-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 155468799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).