[(6aS)-3-[3-[3-[[(6aS)-2-methoxy-11-oxo-6-sulfinatooxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-[3-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropyl]phosphoryl]propoxy]-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-6-yl] sulfite

C47H59N6O19PS3-2 — CID 122414593

IUPAC[(6aS)-3-[3-[3-[[(6aS)-2-methoxy-11-oxo-6-sulfinatooxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-[3-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropyl]phosphoryl]propoxy]-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-6-yl] sulfite
SMILESCOc1cc2c(cc1OCCCP(=O)(CCCOc1cc3c(cc1OC)C(=O)N1CCC[C@H]1C(OS(=O)[O-])N3)CCCSC1CC(=O)N(CCCC(=O)ON3C(=O)CCC3=O)C1=O)NC(OS(=O)[O-])[C@@H]1CCCN1C2=O
InChIInChI=1S/C47H61N6O19PS3/c1-66-34-23-28-30(48-43(71-75(62)63)32-9-3-14-50(32)45(28)58)25-36(34)68-17-6-19-73(61,21-8-22-74-38-27-41(56)52(47(38)60)16-5-11-42(57)70-53-39(54)12-13-40(53)55)20-7-18-69-37-26-31-29(24-35(37)67-2)46(59)51-15-4-10-33(51)44(49-31)72-76(64)65/h23-26,32-33,38,43-44,48-49H,3-22,27H2,1-2H3,(H,62,63)(H,64,65)/p-2/t32-,33-,38?,43?,44?,73?/m0/s1
InChIKeyUDSOPBAAKIZMNU-LMCMPBBRSA-L
MW1139.19 g/mol
LogP3.28
Rot. Bonds26

About [(6aS)-3-[3-[3-[[(6aS)-2-methoxy-11-oxo-6-sulfinatooxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-[3-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropyl]phosphoryl]propoxy]-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-6-yl] sulfite

[(6aS)-3-[3-[3-[[(6aS)-2-methoxy-11-oxo-6-sulfinatooxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-[3-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropyl]phosphoryl]propoxy]-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-6-yl] sulfite (PubChem CID 122414593) has the molecular formula C47H59N6O19PS3-2 and a molecular weight of 1139.19 g/mol. Its IUPAC name is [(6aS)-3-[3-[3-[[(6aS)-2-methoxy-11-oxo-6-sulfinatooxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-[3-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropyl]phosphoryl]propoxy]-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-6-yl] sulfite.

Molecular Properties

Compound Name[(6aS)-3-[3-[3-[[(6aS)-2-methoxy-11-oxo-6-sulfinatooxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-[3-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropyl]phosphoryl]propoxy]-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-6-yl] sulfite
PubChem CID122414593
Molecular FormulaC47H59N6O19PS3-2
Molecular Weight1139.19 g/mol
Exact Mass1138.27
IUPAC Name[(6aS)-3-[3-[3-[[(6aS)-2-methoxy-11-oxo-6-sulfinatooxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-[3-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropyl]phosphoryl]propoxy]-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-6-yl] sulfite
SMILESCOc1cc2c(cc1OCCCP(=O)(CCCOc1cc3c(cc1OC)C(=O)N1CCC[C@H]1C(OS(=O)[O-])N3)CCCSC1CC(=O)N(CCCC(=O)ON3C(=O)CCC3=O)C1=O)NC(OS(=O)[O-])[C@@H]1CCCN1C2=O
InChIInChI=1S/C47H61N6O19PS3/c1-66-34-23-28-30(48-43(71-75(62)63)32-9-3-14-50(32)45(28)58)25-36(34)68-17-6-19-73(61,21-8-22-74-38-27-41(56)52(47(38)60)16-5-11-42(57)70-53-39(54)12-13-40(53)55)20-7-18-69-37-26-31-29(24-35(37)67-2)46(59)51-15-4-10-33(51)44(49-31)72-76(64)65/h23-26,32-33,38,43-44,48-49H,3-22,27H2,1-2H3,(H,62,63)(H,64,65)/p-2/t32-,33-,38?,43?,44?,73?/m0/s1
InChIKeyUDSOPBAAKIZMNU-LMCMPBBRSA-L
XLogP3.28
TPSA318.45 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds26
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001139.19
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze [(6aS)-3-[3-[3-[[(6aS)-2-methoxy-11-oxo-6-sulfinatooxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-[3-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropyl]phosphoryl]propoxy]-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-6-yl] sulfite with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6aS)-3-[3-[3-[[(6aS)-2-methoxy-11-oxo-6-sulfinatooxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-[3-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropyl]phosphoryl]propoxy]-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-6-yl] sulfite?
The IUPAC name of [(6aS)-3-[3-[3-[[(6aS)-2-methoxy-11-oxo-6-sulfinatooxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-[3-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropyl]phosphoryl]propoxy]-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-6-yl] sulfite (CID 122414593) is [(6aS)-3-[3-[3-[[(6aS)-2-methoxy-11-oxo-6-sulfinatooxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-[3-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropyl]phosphoryl]propoxy]-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-6-yl] sulfite.
What is the SMILES notation for [(6aS)-3-[3-[3-[[(6aS)-2-methoxy-11-oxo-6-sulfinatooxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-[3-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropyl]phosphoryl]propoxy]-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-6-yl] sulfite?
The canonical SMILES for [(6aS)-3-[3-[3-[[(6aS)-2-methoxy-11-oxo-6-sulfinatooxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-[3-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropyl]phosphoryl]propoxy]-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-6-yl] sulfite is COc1cc2c(cc1OCCCP(=O)(CCCOc1cc3c(cc1OC)C(=O)N1CCC[C@H]1C(OS(=O)[O-])N3)CCCSC1CC(=O)N(CCCC(=O)ON3C(=O)CCC3=O)C1=O)NC(OS(=O)[O-])[C@@H]1CCCN1C2=O.
What is the InChIKey of [(6aS)-3-[3-[3-[[(6aS)-2-methoxy-11-oxo-6-sulfinatooxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-[3-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropyl]phosphoryl]propoxy]-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-6-yl] sulfite?
The InChIKey is UDSOPBAAKIZMNU-LMCMPBBRSA-L. The full InChI is InChI=1S/C47H61N6O19PS3/c1-66-34-23-28-30(48-43(71-75(62)63)32-9-3-14-50(32)45(28)58)25-36(34)68-17-6-19-73(61,21-8-22-74-38-27-41(56)52(47(38)60)16-5-11-42(57)70-53-39(54)12-13-40(53)55)20-7-18-69-37-26-31-29(24-35(37)67-2)46(59)51-15-4-10-33(51)44(49-31)72-76(64)65/h23-26,32-33,38,43-44,48-49H,3-22,27H2,1-2H3,(H,62,63)(H,64,65)/p-2/t32-,33-,38?,43?,44?,73?/m0/s1.
What are the key properties of [(6aS)-3-[3-[3-[[(6aS)-2-methoxy-11-oxo-6-sulfinatooxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-[3-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropyl]phosphoryl]propoxy]-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-6-yl] sulfite?
[(6aS)-3-[3-[3-[[(6aS)-2-methoxy-11-oxo-6-sulfinatooxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-[3-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropyl]phosphoryl]propoxy]-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-6-yl] sulfite has a molecular weight of 1139.19 g/mol, XLogP of 3.28, 26 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aS)-3-[3-[3-[[(6aS)-2-methoxy-11-oxo-6-sulfinatooxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propyl-[3-[1-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropyl]phosphoryl]propoxy]-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-6-yl] sulfite is sourced from PubChem (CID 122414593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).