[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-11-hydroxy-2-methoxy-8-[(E)-prop-1-enyl]-7,11-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C51H61N7O11 — CID 135217871

About [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-11-hydroxy-2-methoxy-8-[(E)-prop-1-enyl]-7,11-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-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)-3-[3-[[(6aS)-11-hydroxy-2-methoxy-8-[(E)-prop-1-enyl]-7,11-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 135217871) has the molecular formula C51H61N7O11 and a molecular weight of 948.09 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-11-hydroxy-2-methoxy-8-[(E)-prop-1-enyl]-7,11-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-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)-3-[3-[[(6aS)-11-hydroxy-2-methoxy-8-[(E)-prop-1-enyl]-7,11-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 135217871
• Molecular Formula: C51H61N7O11
• Molecular Weight: 948.09 g/mol
• Exact Mass: 947.44
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-11-hydroxy-2-methoxy-8-[(E)-prop-1-enyl]-7,11-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C/C=C/C1=CN2C(O)c3cc(OC)c(OCCCOc4cc5c(cc4OC)C(=O)N4C=C(/C=C/C)C[C@H]4[C@H](O)N5C(=O)OCc4ccc(NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)cc4)cc3N=C[C@@H]2C1
• InChI: InChI=1S/C51H61N7O11/c1-8-11-32-19-35-25-53-38-23-43(41(65-6)21-36(38)48(61)56(35)26-32)67-17-10-18-68-44-24-39-37(22-42(44)66-7)49(62)57-27-33(12-9-2)20-40(57)50(63)58(39)51(64)69-28-31-13-15-34(16-14-31)55-46(59)30(5)54-47(60)45(52)29(3)4/h8-9,11-16,21-27,29-30,35,40,45,48,50,61,63H,10,17-20,28,52H2,1-7H3,(H,54,60)(H,55,59)/b11-8+,12-9+/t30-,35-,40-,45-,48?,50-/m0/s1
• InChIKey: LKXUQEYEPJUZOH-XVAXWCKBSA-N
• XLogP: 6.37
• TPSA: 227.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.09
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-11-hydroxy-2-methoxy-8-[(E)-prop-1-enyl]-7,11-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-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)-3-[3-[[(6aS)-11-hydroxy-2-methoxy-8-[(E)-prop-1-enyl]-7,11-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 135217871) is [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-11-hydroxy-2-methoxy-8-[(E)-prop-1-enyl]-7,11-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-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)-3-[3-[[(6aS)-11-hydroxy-2-methoxy-8-[(E)-prop-1-enyl]-7,11-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-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)-3-[3-[[(6aS)-11-hydroxy-2-methoxy-8-[(E)-prop-1-enyl]-7,11-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C/C=C/C1=CN2C(O)c3cc(OC)c(OCCCOc4cc5c(cc4OC)C(=O)N4C=C(/C=C/C)C[C@H]4[C@H](O)N5C(=O)OCc4ccc(NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)cc4)cc3N=C[C@@H]2C1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-11-hydroxy-2-methoxy-8-[(E)-prop-1-enyl]-7,11-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is LKXUQEYEPJUZOH-XVAXWCKBSA-N. The full InChI is InChI=1S/C51H61N7O11/c1-8-11-32-19-35-25-53-38-23-43(41(65-6)21-36(38)48(61)56(35)26-32)67-17-10-18-68-44-24-39-37(22-42(44)66-7)49(62)57-27-33(12-9-2)20-40(57)50(63)58(39)51(64)69-28-31-13-15-34(16-14-31)55-46(59)30(5)54-47(60)45(52)29(3)4/h8-9,11-16,21-27,29-30,35,40,45,48,50,61,63H,10,17-20,28,52H2,1-7H3,(H,54,60)(H,55,59)/b11-8+,12-9+/t30-,35-,40-,45-,48?,50-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-11-hydroxy-2-methoxy-8-[(E)-prop-1-enyl]-7,11-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-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)-3-[3-[[(6aS)-11-hydroxy-2-methoxy-8-[(E)-prop-1-enyl]-7,11-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 948.09 g/mol, XLogP of 6.37, 17 rotatable bonds, 5 hydrogen bond donors, and 14 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)-3-[3-[[(6aS)-11-hydroxy-2-methoxy-8-[(E)-prop-1-enyl]-7,11-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 135217871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).