6-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

C52H50N6O10 — CID 87408481

IUPAC6-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
SMILESCOc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(C(CCCCC(N)=O)N8C(=O)C=CC8=O)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1
InChIInChI=1S/C52H50N6O10/c1-64-38-15-13-32(14-16-38)35-22-37-28-55-42-26-47(45(66-3)24-40(42)52(63)57(37)30-35)68-20-6-19-67-46-25-41-39(23-44(46)65-2)51(62)56-29-34(21-36(56)27-54-41)31-9-11-33(12-10-31)43(7-4-5-8-48(53)59)58-49(60)17-18-50(58)61/h9-18,23-30,36-37,43H,4-8,19-22H2,1-3H3,(H2,53,59)/t36-,37-,43?/m0/s1
InChIKeySBXRIWWMGXBANS-WHPHYMHHSA-N
MW919.00 g/mol
LogP7.52
Rot. Bonds18

About 6-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

6-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 87408481) has the molecular formula C52H50N6O10 and a molecular weight of 919.00 g/mol. Its IUPAC name is 6-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

Compound Name6-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
PubChem CID87408481
Molecular FormulaC52H50N6O10
Molecular Weight919.00 g/mol
Exact Mass918.36
IUPAC Name6-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
SMILESCOc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(C(CCCCC(N)=O)N8C(=O)C=CC8=O)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1
InChIInChI=1S/C52H50N6O10/c1-64-38-15-13-32(14-16-38)35-22-37-28-55-42-26-47(45(66-3)24-40(42)52(63)57(37)30-35)68-20-6-19-67-46-25-41-39(23-44(46)65-2)51(62)56-29-34(21-36(56)27-54-41)31-9-11-33(12-10-31)43(7-4-5-8-48(53)59)58-49(60)17-18-50(58)61/h9-18,23-30,36-37,43H,4-8,19-22H2,1-3H3,(H2,53,59)/t36-,37-,43?/m0/s1
InChIKeySBXRIWWMGXBANS-WHPHYMHHSA-N
XLogP7.52
TPSA191.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.00
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The IUPAC name of 6-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 87408481) is 6-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.
What is the SMILES notation for 6-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The canonical SMILES for 6-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(C(CCCCC(N)=O)N8C(=O)C=CC8=O)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1.
What is the InChIKey of 6-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The InChIKey is SBXRIWWMGXBANS-WHPHYMHHSA-N. The full InChI is InChI=1S/C52H50N6O10/c1-64-38-15-13-32(14-16-38)35-22-37-28-55-42-26-47(45(66-3)24-40(42)52(63)57(37)30-35)68-20-6-19-67-46-25-41-39(23-44(46)65-2)51(62)56-29-34(21-36(56)27-54-41)31-9-11-33(12-10-31)43(7-4-5-8-48(53)59)58-49(60)17-18-50(58)61/h9-18,23-30,36-37,43H,4-8,19-22H2,1-3H3,(H2,53,59)/t36-,37-,43?/m0/s1.
What are the key properties of 6-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
6-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 919.00 g/mol, XLogP of 7.52, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 87408481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).