(2,5-dioxopyrrolidin-1-yl) 4-[[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-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]phosphoryl]methylamino]-4-oxobutanoate

C41H47N6O12P — CID 122414652

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[[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-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]phosphoryl]methylamino]-4-oxobutanoate
SMILESC=C1C[C@H]2CNc3cc(OCCP(=O)(CCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C=N5)CNC(=O)CCC(=O)ON4C(=O)CCC4=O)c(OC)cc3C(=O)N2C1
InChIInChI=1S/C41H47N6O12P/c1-24-13-26-19-42-30-17-34(32(55-3)15-28(30)40(52)45(26)21-24)57-9-11-60(54,23-44-36(48)5-8-39(51)59-47-37(49)6-7-38(47)50)12-10-58-35-18-31-29(16-33(35)56-4)41(53)46-22-25(2)14-27(46)20-43-31/h15-19,26-27,43H,1-2,5-14,20-23H2,3-4H3,(H,44,48)/t26-,27-,60?/m0/s1
InChIKeyRYLRNWWVMSBCHY-QQJAELOMSA-N
MW846.83 g/mol
LogP3.67
Rot. Bonds16

About (2,5-dioxopyrrolidin-1-yl) 4-[[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-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]phosphoryl]methylamino]-4-oxobutanoate

(2,5-dioxopyrrolidin-1-yl) 4-[[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-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]phosphoryl]methylamino]-4-oxobutanoate (PubChem CID 122414652) has the molecular formula C41H47N6O12P and a molecular weight of 846.83 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[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-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]phosphoryl]methylamino]-4-oxobutanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[[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-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]phosphoryl]methylamino]-4-oxobutanoate
PubChem CID122414652
Molecular FormulaC41H47N6O12P
Molecular Weight846.83 g/mol
Exact Mass846.30
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[[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-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]phosphoryl]methylamino]-4-oxobutanoate
SMILESC=C1C[C@H]2CNc3cc(OCCP(=O)(CCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C=N5)CNC(=O)CCC(=O)ON4C(=O)CCC4=O)c(OC)cc3C(=O)N2C1
InChIInChI=1S/C41H47N6O12P/c1-24-13-26-19-42-30-17-34(32(55-3)15-28(30)40(52)45(26)21-24)57-9-11-60(54,23-44-36(48)5-8-39(51)59-47-37(49)6-7-38(47)50)12-10-58-35-18-31-29(16-33(35)56-4)41(53)46-22-25(2)14-27(46)20-43-31/h15-19,26-27,43H,1-2,5-14,20-23H2,3-4H3,(H,44,48)/t26-,27-,60?/m0/s1
InChIKeyRYLRNWWVMSBCHY-QQJAELOMSA-N
XLogP3.67
TPSA211.78 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.83
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) 4-[[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-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]phosphoryl]methylamino]-4-oxobutanoate with MolForge

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Related Compounds

(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-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 145288068
2-methoxy-8-methylidene-3-propoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 77427552
(6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 121478531
methyl 3-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propanoate
CID 59615968
2-methoxy-3-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethoxy]-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 20613233
CID 158386217
CID 158386217
(6aS)-3-[[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(bromomethyl)phenyl]methoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 153286514
(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
2-methoxy-3-[3-[(2-methoxy-8-methylidene-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 171429669
(6aS)-2-methoxy-3-[[6-[(2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]-2-pyridinyl]methoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 126640852
(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8,8-dimethyl-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 138713294

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[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-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]phosphoryl]methylamino]-4-oxobutanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[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-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]phosphoryl]methylamino]-4-oxobutanoate (CID 122414652) is (2,5-dioxopyrrolidin-1-yl) 4-[[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-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]phosphoryl]methylamino]-4-oxobutanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[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-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]phosphoryl]methylamino]-4-oxobutanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[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-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]phosphoryl]methylamino]-4-oxobutanoate is C=C1C[C@H]2CNc3cc(OCCP(=O)(CCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C=N5)CNC(=O)CCC(=O)ON4C(=O)CCC4=O)c(OC)cc3C(=O)N2C1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[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-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]phosphoryl]methylamino]-4-oxobutanoate?
The InChIKey is RYLRNWWVMSBCHY-QQJAELOMSA-N. The full InChI is InChI=1S/C41H47N6O12P/c1-24-13-26-19-42-30-17-34(32(55-3)15-28(30)40(52)45(26)21-24)57-9-11-60(54,23-44-36(48)5-8-39(51)59-47-37(49)6-7-38(47)50)12-10-58-35-18-31-29(16-33(35)56-4)41(53)46-22-25(2)14-27(46)20-43-31/h15-19,26-27,43H,1-2,5-14,20-23H2,3-4H3,(H,44,48)/t26-,27-,60?/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[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-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]phosphoryl]methylamino]-4-oxobutanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[[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-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]phosphoryl]methylamino]-4-oxobutanoate has a molecular weight of 846.83 g/mol, XLogP of 3.67, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[[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-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]phosphoryl]methylamino]-4-oxobutanoate is sourced from PubChem (CID 122414652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).