6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methylidene-5-[(4R)-4-[(3-nitro-2-pyridinyl)disulfanyl]pentanoyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C43H48N6O10S2 — CID 145047335

About 6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methylidene-5-[(4R)-4-[(3-nitro-2-pyridinyl)disulfanyl]pentanoyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methylidene-5-[(4R)-4-[(3-nitro-2-pyridinyl)disulfanyl]pentanoyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 145047335) has the molecular formula C43H48N6O10S2 and a molecular weight of 873.02 g/mol. Its IUPAC name is 6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methylidene-5-[(4R)-4-[(3-nitro-2-pyridinyl)disulfanyl]pentanoyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: 6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methylidene-5-[(4R)-4-[(3-nitro-2-pyridinyl)disulfanyl]pentanoyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 145047335
• Molecular Formula: C43H48N6O10S2
• Molecular Weight: 873.02 g/mol
• Exact Mass: 872.29
• IUPAC Name: 6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methylidene-5-[(4R)-4-[(3-nitro-2-pyridinyl)disulfanyl]pentanoyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: C=C1CC2C=Nc3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)CC4C(O)N5C(=O)CC[C@@H](C)SSc4ncccc4[N+](=O)[O-])c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C43H48N6O10S2/c1-25-16-28-22-45-31-20-37(35(56-4)18-29(31)41(51)46(28)23-25)58-14-7-6-8-15-59-38-21-33-30(19-36(38)57-5)42(52)47-24-26(2)17-34(47)43(53)48(33)39(50)12-11-27(3)60-61-40-32(49(54)55)10-9-13-44-40/h9-10,13,18-22,27-28,34,43,53H,1-2,6-8,11-12,14-17,23-24H2,3-5H3/t27-,28?,34?,43?/m1/s1
• InChIKey: GOOQBNKSFNCUIP-UCORDHSDSA-N
• XLogP: 7.17
• TPSA: 186.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.02
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methylidene-5-[(4R)-4-[(3-nitro-2-pyridinyl)disulfanyl]pentanoyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of 6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methylidene-5-[(4R)-4-[(3-nitro-2-pyridinyl)disulfanyl]pentanoyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 145047335) is 6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methylidene-5-[(4R)-4-[(3-nitro-2-pyridinyl)disulfanyl]pentanoyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for 6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methylidene-5-[(4R)-4-[(3-nitro-2-pyridinyl)disulfanyl]pentanoyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for 6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methylidene-5-[(4R)-4-[(3-nitro-2-pyridinyl)disulfanyl]pentanoyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is C=C1CC2C=Nc3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)CC4C(O)N5C(=O)CC[C@@H](C)SSc4ncccc4[N+](=O)[O-])c(OC)cc3C(=O)N2C1.

What is the InChIKey of 6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methylidene-5-[(4R)-4-[(3-nitro-2-pyridinyl)disulfanyl]pentanoyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is GOOQBNKSFNCUIP-UCORDHSDSA-N. The full InChI is InChI=1S/C43H48N6O10S2/c1-25-16-28-22-45-31-20-37(35(56-4)18-29(31)41(51)46(28)23-25)58-14-7-6-8-15-59-38-21-33-30(19-36(38)57-5)42(52)47-24-26(2)17-34(47)43(53)48(33)39(50)12-11-27(3)60-61-40-32(49(54)55)10-9-13-44-40/h9-10,13,18-22,27-28,34,43,53H,1-2,6-8,11-12,14-17,23-24H2,3-5H3/t27-,28?,34?,43?/m1/s1.

What are the key properties of 6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methylidene-5-[(4R)-4-[(3-nitro-2-pyridinyl)disulfanyl]pentanoyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methylidene-5-[(4R)-4-[(3-nitro-2-pyridinyl)disulfanyl]pentanoyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 873.02 g/mol, XLogP of 7.17, 17 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methylidene-5-[(4R)-4-[(3-nitro-2-pyridinyl)disulfanyl]pentanoyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 145047335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).