(6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6-sulfo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]ethylamino]phosphoryl]ethoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid

C41H52N7O16PS3 — CID 122414697

IUPAC(6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6-sulfo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]ethylamino]phosphoryl]ethoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid
SMILESC=C1C[C@H]2C(S(=O)(=O)O)Nc3cc(OCCP(=O)(CCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(S(=O)(=O)O)N5)NCCNC(=O)CCN4C(=O)CC(S)C4=O)c(OC)cc3C(=O)N2C1
InChIInChI=1S/C41H52N7O16PS3/c1-22-13-28-37(67(55,56)57)44-26-17-32(30(61-3)15-24(26)39(51)47(28)20-22)63-9-11-65(54,43-7-6-42-35(49)5-8-46-36(50)19-34(66)41(46)53)12-10-64-33-18-27-25(16-31(33)62-4)40(52)48-21-23(2)14-29(48)38(45-27)68(58,59)60/h15-18,28-29,34,37-38,44-45,66H,1-2,5-14,19-21H2,3-4H3,(H,42,49)(H,43,54)(H,55,56,57)(H,58,59,60)/t28-,29-,34?,37?,38?,65?/m0/s1
InChIKeyYIRIARLNMVAHIU-RVIPLLCFSA-N
MW1026.07 g/mol
LogP1.41
Rot. Bonds19

About (6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6-sulfo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]ethylamino]phosphoryl]ethoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid

(6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6-sulfo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]ethylamino]phosphoryl]ethoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid (PubChem CID 122414697) has the molecular formula C41H52N7O16PS3 and a molecular weight of 1026.07 g/mol. Its IUPAC name is (6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6-sulfo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]ethylamino]phosphoryl]ethoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid.

Molecular Properties

Compound Name(6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6-sulfo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]ethylamino]phosphoryl]ethoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid
PubChem CID122414697
Molecular FormulaC41H52N7O16PS3
Molecular Weight1026.07 g/mol
Exact Mass1025.24
IUPAC Name(6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6-sulfo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]ethylamino]phosphoryl]ethoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid
SMILESC=C1C[C@H]2C(S(=O)(=O)O)Nc3cc(OCCP(=O)(CCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(S(=O)(=O)O)N5)NCCNC(=O)CCN4C(=O)CC(S)C4=O)c(OC)cc3C(=O)N2C1
InChIInChI=1S/C41H52N7O16PS3/c1-22-13-28-37(67(55,56)57)44-26-17-32(30(61-3)15-24(26)39(51)47(28)20-22)63-9-11-65(54,43-7-6-42-35(49)5-8-46-36(50)19-34(66)41(46)53)12-10-64-33-18-27-25(16-31(33)62-4)40(52)48-21-23(2)14-29(48)38(45-27)68(58,59)60/h15-18,28-29,34,37-38,44-45,66H,1-2,5-14,19-21H2,3-4H3,(H,42,49)(H,43,54)(H,55,56,57)(H,58,59,60)/t28-,29-,34?,37?,38?,65?/m0/s1
InChIKeyYIRIARLNMVAHIU-RVIPLLCFSA-N
XLogP1.41
TPSA305.92 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.07
LogP ≤ 51.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

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

Analyze (6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6-sulfo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]ethylamino]phosphoryl]ethoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid with MolForge

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Related Compounds

(6aS)-3-butoxy-2,6-dimethoxy-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 67475339
(6aS,8R)-3-[2-[2-[[(6aS,8R)-8-fluoro-2-methoxy-11-oxo-6-sulfo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[[2-[[(2S)-1-[[(2S)-1-[2-(3-hydroxypropanoylamino)ethylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]phosphoryl]ethoxy]-8-fluoro-2-methoxy-11-oxo-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid
CID 134566294
2-methoxy-3-[3-[(2-methoxy-8-methylidene-11-oxo-6-propan-2-yloxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methylidene-6-propan-2-yloxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 11354419
(6aS)-3-[5-[[(6aS)-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-6-methyl-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 58758665
(6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-(2-hydroxyethylamino)phosphoryl]ethoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 134566351
3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-(methylamino)ethyl]propanamide
CID 88983253
(6S,6aS)-6-hydroxy-2-methoxy-3-[2-[(2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]ethoxy]-8-methylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 155215562
(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12-sulfo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[6-[2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid
CID 135259466
3-[5-[[5-[[4-[[6-amino-2-[[2-[3-[1-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid
CID 146181374
N-[2-[2-[2-[2-[3-[3-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 146450683
(12aS)-9-[[3-[2-[2-[4-[(E)-N-[3-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propyl-hydroxyphosphoryl]propoxy]-C-methylcarbonimidoyl]phenoxy]ethoxy]ethoxy]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid
CID 138607388
3-[5-[[5-[[4-[[6-amino-2-[[3-phenyl-2-(3-propan-2-yloxypropanoylamino)propanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid
CID 146613747

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6-sulfo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]ethylamino]phosphoryl]ethoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid?
The IUPAC name of (6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6-sulfo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]ethylamino]phosphoryl]ethoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid (CID 122414697) is (6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6-sulfo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]ethylamino]phosphoryl]ethoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid.
What is the SMILES notation for (6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6-sulfo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]ethylamino]phosphoryl]ethoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid?
The canonical SMILES for (6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6-sulfo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]ethylamino]phosphoryl]ethoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid is C=C1C[C@H]2C(S(=O)(=O)O)Nc3cc(OCCP(=O)(CCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(S(=O)(=O)O)N5)NCCNC(=O)CCN4C(=O)CC(S)C4=O)c(OC)cc3C(=O)N2C1.
What is the InChIKey of (6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6-sulfo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]ethylamino]phosphoryl]ethoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid?
The InChIKey is YIRIARLNMVAHIU-RVIPLLCFSA-N. The full InChI is InChI=1S/C41H52N7O16PS3/c1-22-13-28-37(67(55,56)57)44-26-17-32(30(61-3)15-24(26)39(51)47(28)20-22)63-9-11-65(54,43-7-6-42-35(49)5-8-46-36(50)19-34(66)41(46)53)12-10-64-33-18-27-25(16-31(33)62-4)40(52)48-21-23(2)14-29(48)38(45-27)68(58,59)60/h15-18,28-29,34,37-38,44-45,66H,1-2,5-14,19-21H2,3-4H3,(H,42,49)(H,43,54)(H,55,56,57)(H,58,59,60)/t28-,29-,34?,37?,38?,65?/m0/s1.
What are the key properties of (6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6-sulfo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]ethylamino]phosphoryl]ethoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid?
(6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6-sulfo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]ethylamino]phosphoryl]ethoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid has a molecular weight of 1026.07 g/mol, XLogP of 1.41, 19 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6-sulfo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]ethylamino]phosphoryl]ethoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid is sourced from PubChem (CID 122414697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).