[4-[[(2S)-6-amino-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C53H59N7O12 — CID 89404696

About [4-[[(2S)-6-amino-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[4-[[(2S)-6-amino-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 89404696) has the molecular formula C53H59N7O12 and a molecular weight of 986.09 g/mol. Its IUPAC name is [4-[[(2S)-6-amino-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2S)-6-amino-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 89404696
• Molecular Formula: C53H59N7O12
• Molecular Weight: 986.09 g/mol
• Exact Mass: 985.42
• IUPAC Name: [4-[[(2S)-6-amino-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: COc1ccc(C2=CN3C(=O)c4cc(OC)c(OC)cc4N(C(=O)OCc4ccc(NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc5ccccc5)NC(=O)CCCCN5C(=O)C=CC5=O)cc4)[C@@H](O)[C@@H]3C2)cc1
• InChI: InChI=1S/C53H59N7O12/c1-69-38-21-17-35(18-22-38)36-28-43-52(67)60(42-30-45(71-3)44(70-2)29-39(42)51(66)59(43)31-36)53(68)72-32-34-15-19-37(20-16-34)55-49(64)40(13-7-9-25-54)57-50(65)41(27-33-11-5-4-6-12-33)56-46(61)14-8-10-26-58-47(62)23-24-48(58)63/h4-6,11-12,15-24,29-31,40-41,43,52,67H,7-10,13-14,25-28,32,54H2,1-3H3,(H,55,64)(H,56,61)(H,57,65)/t40-,41-,43-,52-/m0/s1
• InChIKey: CMZQTPVPRVZLON-YXQHFFLUSA-N
• XLogP: 4.82
• TPSA: 248.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.09
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-6-amino-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of [4-[[(2S)-6-amino-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 89404696) is [4-[[(2S)-6-amino-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for [4-[[(2S)-6-amino-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for [4-[[(2S)-6-amino-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is COc1ccc(C2=CN3C(=O)c4cc(OC)c(OC)cc4N(C(=O)OCc4ccc(NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc5ccccc5)NC(=O)CCCCN5C(=O)C=CC5=O)cc4)[C@@H](O)[C@@H]3C2)cc1.

What is the InChIKey of [4-[[(2S)-6-amino-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is CMZQTPVPRVZLON-YXQHFFLUSA-N. The full InChI is InChI=1S/C53H59N7O12/c1-69-38-21-17-35(18-22-38)36-28-43-52(67)60(42-30-45(71-3)44(70-2)29-39(42)51(66)59(43)31-36)53(68)72-32-34-15-19-37(20-16-34)55-49(64)40(13-7-9-25-54)57-50(65)41(27-33-11-5-4-6-12-33)56-46(61)14-8-10-26-58-47(62)23-24-48(58)63/h4-6,11-12,15-24,29-31,40-41,43,52,67H,7-10,13-14,25-28,32,54H2,1-3H3,(H,55,64)(H,56,61)(H,57,65)/t40-,41-,43-,52-/m0/s1.

What are the key properties of [4-[[(2S)-6-amino-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

[4-[[(2S)-6-amino-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 986.09 g/mol, XLogP of 4.82, 22 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-6-amino-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 89404696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).