[(6aS)-3-[3-[3-[[(6aS)-2-methoxy-11-oxo-6-sulfinooxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-[3-[[2-methyl-5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propyl]phosphoryl]propoxy]-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-6-yl] hydrogen sulfite

C42H62N5O14PS4 — CID 122414577

About [(6aS)-3-[3-[3-[[(6aS)-2-methoxy-11-oxo-6-sulfinooxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-[3-[[2-methyl-5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propyl]phosphoryl]propoxy]-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-6-yl] hydrogen sulfite

[(6aS)-3-[3-[3-[[(6aS)-2-methoxy-11-oxo-6-sulfinooxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-[3-[[2-methyl-5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propyl]phosphoryl]propoxy]-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-6-yl] hydrogen sulfite (PubChem CID 122414577) has the molecular formula C42H62N5O14PS4 and a molecular weight of 1020.22 g/mol. Its IUPAC name is [(6aS)-3-[3-[3-[[(6aS)-2-methoxy-11-oxo-6-sulfinooxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-[3-[[2-methyl-5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propyl]phosphoryl]propoxy]-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-6-yl] hydrogen sulfite.

Molecular Properties

• Compound Name: [(6aS)-3-[3-[3-[[(6aS)-2-methoxy-11-oxo-6-sulfinooxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-[3-[[2-methyl-5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propyl]phosphoryl]propoxy]-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-6-yl] hydrogen sulfite
• PubChem CID: 122414577
• Molecular Formula: C42H62N5O14PS4
• Molecular Weight: 1020.22 g/mol
• Exact Mass: 1019.29
• IUPAC Name: [(6aS)-3-[3-[3-[[(6aS)-2-methoxy-11-oxo-6-sulfinooxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-[3-[[2-methyl-5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propyl]phosphoryl]propoxy]-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-6-yl] hydrogen sulfite
• SMILES: CNC(=O)CCC(C)(C)SSCCCP(=O)(CCCOc1cc2c(cc1OC)C(=O)N1CCC[C@H]1C(OS(=O)O)N2)CCCOc1cc2c(cc1OC)C(=O)N1CCC[C@H]1C(OS(=O)O)N2
• InChI: InChI=1S/C42H62N5O14PS4/c1-42(2,14-13-37(48)43-3)64-63-22-10-21-62(51,19-8-17-58-35-25-29-27(23-33(35)56-4)40(49)46-15-6-11-31(46)38(44-29)60-65(52)53)20-9-18-59-36-26-30-28(24-34(36)57-5)41(50)47-16-7-12-32(47)39(45-30)61-66(54)55/h23-26,31-32,38-39,44-45H,6-22H2,1-5H3,(H,43,48)(H,52,53)(H,54,55)/t31-,32-,38?,39?,62?/m0/s1
• InChIKey: JPFYWWNOMFDPPP-WAHVSYKDSA-N
• XLogP: 6.40
• TPSA: 240.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.22
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6aS)-3-[3-[3-[[(6aS)-2-methoxy-11-oxo-6-sulfinooxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-[3-[[2-methyl-5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propyl]phosphoryl]propoxy]-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-6-yl] hydrogen sulfite?

The IUPAC name of [(6aS)-3-[3-[3-[[(6aS)-2-methoxy-11-oxo-6-sulfinooxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-[3-[[2-methyl-5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propyl]phosphoryl]propoxy]-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-6-yl] hydrogen sulfite (CID 122414577) is [(6aS)-3-[3-[3-[[(6aS)-2-methoxy-11-oxo-6-sulfinooxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-[3-[[2-methyl-5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propyl]phosphoryl]propoxy]-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-6-yl] hydrogen sulfite.

What is the SMILES notation for [(6aS)-3-[3-[3-[[(6aS)-2-methoxy-11-oxo-6-sulfinooxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-[3-[[2-methyl-5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propyl]phosphoryl]propoxy]-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-6-yl] hydrogen sulfite?

The canonical SMILES for [(6aS)-3-[3-[3-[[(6aS)-2-methoxy-11-oxo-6-sulfinooxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-[3-[[2-methyl-5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propyl]phosphoryl]propoxy]-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-6-yl] hydrogen sulfite is CNC(=O)CCC(C)(C)SSCCCP(=O)(CCCOc1cc2c(cc1OC)C(=O)N1CCC[C@H]1C(OS(=O)O)N2)CCCOc1cc2c(cc1OC)C(=O)N1CCC[C@H]1C(OS(=O)O)N2.

What is the InChIKey of [(6aS)-3-[3-[3-[[(6aS)-2-methoxy-11-oxo-6-sulfinooxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-[3-[[2-methyl-5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propyl]phosphoryl]propoxy]-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-6-yl] hydrogen sulfite?

The InChIKey is JPFYWWNOMFDPPP-WAHVSYKDSA-N. The full InChI is InChI=1S/C42H62N5O14PS4/c1-42(2,14-13-37(48)43-3)64-63-22-10-21-62(51,19-8-17-58-35-25-29-27(23-33(35)56-4)40(49)46-15-6-11-31(46)38(44-29)60-65(52)53)20-9-18-59-36-26-30-28(24-34(36)57-5)41(50)47-16-7-12-32(47)39(45-30)61-66(54)55/h23-26,31-32,38-39,44-45H,6-22H2,1-5H3,(H,43,48)(H,52,53)(H,54,55)/t31-,32-,38?,39?,62?/m0/s1.

What are the key properties of [(6aS)-3-[3-[3-[[(6aS)-2-methoxy-11-oxo-6-sulfinooxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-[3-[[2-methyl-5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propyl]phosphoryl]propoxy]-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-6-yl] hydrogen sulfite?

[(6aS)-3-[3-[3-[[(6aS)-2-methoxy-11-oxo-6-sulfinooxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-[3-[[2-methyl-5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propyl]phosphoryl]propoxy]-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-6-yl] hydrogen sulfite has a molecular weight of 1020.22 g/mol, XLogP of 6.40, 25 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(6aS)-3-[3-[3-[[(6aS)-2-methoxy-11-oxo-6-sulfinooxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-[3-[[2-methyl-5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propyl]phosphoryl]propoxy]-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-6-yl] hydrogen sulfite is sourced from PubChem (CID 122414577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).