6-hydroxy-3-[5-[[(6S)-6-hydroxy-2-methoxy-8-methyl-5-[[4-[2-[1-[(4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl)amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methoxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid

C54H65N7O16 — CID 90115823

About 6-hydroxy-3-[5-[[(6S)-6-hydroxy-2-methoxy-8-methyl-5-[[4-[2-[1-[(4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl)amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methoxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid

6-hydroxy-3-[5-[[(6S)-6-hydroxy-2-methoxy-8-methyl-5-[[4-[2-[1-[(4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl)amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methoxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid (PubChem CID 90115823) has the molecular formula C54H65N7O16 and a molecular weight of 1068.15 g/mol. Its IUPAC name is 6-hydroxy-3-[5-[[(6S)-6-hydroxy-2-methoxy-8-methyl-5-[[4-[2-[1-[(4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl)amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methoxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid.

Molecular Properties

• Compound Name: 6-hydroxy-3-[5-[[(6S)-6-hydroxy-2-methoxy-8-methyl-5-[[4-[2-[1-[(4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl)amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methoxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
• PubChem CID: 90115823
• Molecular Formula: C54H65N7O16
• Molecular Weight: 1068.15 g/mol
• Exact Mass: 1067.45
• IUPAC Name: 6-hydroxy-3-[5-[[(6S)-6-hydroxy-2-methoxy-8-methyl-5-[[4-[2-[1-[(4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl)amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methoxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
• SMILES: C=CCOC(=O)C(=O)C(NC(=O)C(C)NNc1ccc(COC(=O)N2c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4C=C(C)CC4C(O)N5C(=O)O)c(OC)cc3C(=O)N3C=C(C)CC3[C@@H]2O)cc1)C(C)C
• InChI: InChI=1S/C54H65N7O16/c1-9-17-76-52(68)46(62)45(29(2)3)55-47(63)32(6)56-57-34-15-13-33(14-16-34)28-77-54(71)61-38-25-44(42(73-8)23-36(38)49(65)59-27-31(5)21-40(59)51(61)67)75-19-12-10-11-18-74-43-24-37-35(22-41(43)72-7)48(64)58-26-30(4)20-39(58)50(66)60(37)53(69)70/h9,13-16,22-27,29,32,39-40,45,50-51,56-57,66-67H,1,10-12,17-21,28H2,2-8H3,(H,55,63)(H,69,70)/t32?,39?,40?,45?,50?,51-/m0/s1
• InChIKey: BIKJTQPUPUVGEW-HARDLPEWSA-N
• XLogP: 5.60
• TPSA: 284.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1068.15
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3-[5-[[(6S)-6-hydroxy-2-methoxy-8-methyl-5-[[4-[2-[1-[(4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl)amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methoxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid?

The IUPAC name of 6-hydroxy-3-[5-[[(6S)-6-hydroxy-2-methoxy-8-methyl-5-[[4-[2-[1-[(4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl)amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methoxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid (CID 90115823) is 6-hydroxy-3-[5-[[(6S)-6-hydroxy-2-methoxy-8-methyl-5-[[4-[2-[1-[(4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl)amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methoxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid.

What is the SMILES notation for 6-hydroxy-3-[5-[[(6S)-6-hydroxy-2-methoxy-8-methyl-5-[[4-[2-[1-[(4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl)amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methoxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid?

The canonical SMILES for 6-hydroxy-3-[5-[[(6S)-6-hydroxy-2-methoxy-8-methyl-5-[[4-[2-[1-[(4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl)amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methoxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid is C=CCOC(=O)C(=O)C(NC(=O)C(C)NNc1ccc(COC(=O)N2c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4C=C(C)CC4C(O)N5C(=O)O)c(OC)cc3C(=O)N3C=C(C)CC3[C@@H]2O)cc1)C(C)C.

What is the InChIKey of 6-hydroxy-3-[5-[[(6S)-6-hydroxy-2-methoxy-8-methyl-5-[[4-[2-[1-[(4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl)amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methoxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid?

The InChIKey is BIKJTQPUPUVGEW-HARDLPEWSA-N. The full InChI is InChI=1S/C54H65N7O16/c1-9-17-76-52(68)46(62)45(29(2)3)55-47(63)32(6)56-57-34-15-13-33(14-16-34)28-77-54(71)61-38-25-44(42(73-8)23-36(38)49(65)59-27-31(5)21-40(59)51(61)67)75-19-12-10-11-18-74-43-24-37-35(22-41(43)72-7)48(64)58-26-30(4)20-39(58)50(66)60(37)53(69)70/h9,13-16,22-27,29,32,39-40,45,50-51,56-57,66-67H,1,10-12,17-21,28H2,2-8H3,(H,55,63)(H,69,70)/t32?,39?,40?,45?,50?,51-/m0/s1.

What are the key properties of 6-hydroxy-3-[5-[[(6S)-6-hydroxy-2-methoxy-8-methyl-5-[[4-[2-[1-[(4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl)amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methoxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid?

6-hydroxy-3-[5-[[(6S)-6-hydroxy-2-methoxy-8-methyl-5-[[4-[2-[1-[(4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl)amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methoxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid has a molecular weight of 1068.15 g/mol, XLogP of 5.60, 22 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-3-[5-[[(6S)-6-hydroxy-2-methoxy-8-methyl-5-[[4-[2-[1-[(4-methyl-1,2-dioxo-1-prop-2-enoxypentan-3-yl)amino]-1-oxopropan-2-yl]hydrazinyl]phenyl]methoxycarbonyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid is sourced from PubChem (CID 90115823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).