[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]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

C37H43N5O9 — CID 177273715

About [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]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)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]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 177273715) has the molecular formula C37H43N5O9 and a molecular weight of 701.78 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]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)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]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: 177273715
• Molecular Formula: C37H43N5O9
• Molecular Weight: 701.78 g/mol
• Exact Mass: 701.31
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]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](C)NC(=O)[C@@H](N)C(C)C)cc4)[C@@H](O)[C@@H]3C2)cc1
• InChI: InChI=1S/C37H43N5O9/c1-20(2)32(38)34(44)39-21(3)33(43)40-25-11-7-22(8-12-25)19-51-37(47)42-28-17-31(50-6)30(49-5)16-27(28)35(45)41-18-24(15-29(41)36(42)46)23-9-13-26(48-4)14-10-23/h7-14,16-18,20-21,29,32,36,46H,15,19,38H2,1-6H3,(H,39,44)(H,40,43)/t21-,29-,32-,36-/m0/s1
• InChIKey: LLZQTJPDBJAPSZ-KDFARSIHSA-N
• XLogP: 3.87
• TPSA: 181.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.78
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]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)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]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 177273715) is [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]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)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]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)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]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](C)NC(=O)[C@@H](N)C(C)C)cc4)[C@@H](O)[C@@H]3C2)cc1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]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 LLZQTJPDBJAPSZ-KDFARSIHSA-N. The full InChI is InChI=1S/C37H43N5O9/c1-20(2)32(38)34(44)39-21(3)33(43)40-25-11-7-22(8-12-25)19-51-37(47)42-28-17-31(50-6)30(49-5)16-27(28)35(45)41-18-24(15-29(41)36(42)46)23-9-13-26(48-4)14-10-23/h7-14,16-18,20-21,29,32,36,46H,15,19,38H2,1-6H3,(H,39,44)(H,40,43)/t21-,29-,32-,36-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]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)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]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 701.78 g/mol, XLogP of 3.87, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]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 177273715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).