1-O-[3-[[4-[[4-[2-[4-[4-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl] 4-O-prop-2-enyl (2R)-2-methylbutanedioate

C51H56N8O10 — CID 157252353

IUPAC1-O-[3-[[4-[[4-[2-[4-[4-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl] 4-O-prop-2-enyl (2R)-2-methylbutanedioate
SMILESC=CCOC(=O)C[C@@H](C)C(=O)OCCCNC(=O)c1cc(NC(=O)c2cc(CC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4C)C(=O)N4c6ccccc6C[C@H]4C=N5)cn3C)cn2C)cn1C
InChIInChI=1S/C51H56N8O10/c1-7-16-68-47(62)20-32(3)51(66)69-18-11-15-52-48(63)43-25-36(30-58(43)6)55-49(64)42-21-33(28-56(42)4)22-44(60)41-24-35(29-57(41)5)54-46(61)14-10-17-67-45-26-39-38(19-31(45)2)50(65)59-37(27-53-39)23-34-12-8-9-13-40(34)59/h7-9,12-13,19,21,24-30,32,37H,1,10-11,14-18,20,22-23H2,2-6H3,(H,52,63)(H,54,61)(H,55,64)/t32-,37+/m1/s1
InChIKeyHLJOPSIZNXLJNM-JJQXXVEZSA-N
MW941.05 g/mol
LogP6.19
Rot. Bonds21

About 1-O-[3-[[4-[[4-[2-[4-[4-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl] 4-O-prop-2-enyl (2R)-2-methylbutanedioate

1-O-[3-[[4-[[4-[2-[4-[4-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl] 4-O-prop-2-enyl (2R)-2-methylbutanedioate (PubChem CID 157252353) has the molecular formula C51H56N8O10 and a molecular weight of 941.05 g/mol. Its IUPAC name is 1-O-[3-[[4-[[4-[2-[4-[4-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl] 4-O-prop-2-enyl (2R)-2-methylbutanedioate.

Molecular Properties

Compound Name1-O-[3-[[4-[[4-[2-[4-[4-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl] 4-O-prop-2-enyl (2R)-2-methylbutanedioate
PubChem CID157252353
Molecular FormulaC51H56N8O10
Molecular Weight941.05 g/mol
Exact Mass940.41
IUPAC Name1-O-[3-[[4-[[4-[2-[4-[4-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl] 4-O-prop-2-enyl (2R)-2-methylbutanedioate
SMILESC=CCOC(=O)C[C@@H](C)C(=O)OCCCNC(=O)c1cc(NC(=O)c2cc(CC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4C)C(=O)N4c6ccccc6C[C@H]4C=N5)cn3C)cn2C)cn1C
InChIInChI=1S/C51H56N8O10/c1-7-16-68-47(62)20-32(3)51(66)69-18-11-15-52-48(63)43-25-36(30-58(43)6)55-49(64)42-21-33(28-56(42)4)22-44(60)41-24-35(29-57(41)5)54-46(61)14-10-17-67-45-26-39-38(19-31(45)2)50(65)59-37(27-53-39)23-34-12-8-9-13-40(34)59/h7-9,12-13,19,21,24-30,32,37H,1,10-11,14-18,20,22-23H2,2-6H3,(H,52,63)(H,54,61)(H,55,64)/t32-,37+/m1/s1
InChIKeyHLJOPSIZNXLJNM-JJQXXVEZSA-N
XLogP6.19
TPSA213.66 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.05
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-O-[3-[[4-[[4-[2-[4-[4-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl] 4-O-prop-2-enyl (2R)-2-methylbutanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]-N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 158250495
4-[2-[4-[4-[[(6aR)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-[3-[(2-methylpropan-2-yl)oxy]propylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
CID 167701204
N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methyl-4-[2-[1-methyl-4-[4-[(2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carboxamide;3-[[1-methyl-4-[[1-methyl-4-[2-[1-methyl-4-[4-[(2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]pyrrol-2-yl]-2-oxoethyl]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 158932237
N-(2-ethenyl-1-methylimidazol-4-yl)-4-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanamide
CID 170025466
4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide
CID 122502747
1-[4-[[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-N-(3-hydroxypropyl)-2,3-dihydroindole-5-carboxamide
CID 147405627
S-[3-[[4-[[4-[[4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-methylamino]propyl] ethanethioate
CID 59440158
N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]pentanamide
CID 121286906
4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[4-[1-methyl-5-[(2-methyl-2-sulfanylpropyl)carbamoyl]pyrrol-3-yl]phenyl]imidazole-2-carboxamide
CID 155429502
4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]-N-[5-[2-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]-1-methylpyrrol-3-yl]butanamide
CID 159932185
4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[4-[[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]phenyl]imidazole-2-carboxamide
CID 155566255
N-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]-4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carboxamide
CID 163557631

Frequently Asked Questions

What is the IUPAC name of 1-O-[3-[[4-[[4-[2-[4-[4-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl] 4-O-prop-2-enyl (2R)-2-methylbutanedioate?
The IUPAC name of 1-O-[3-[[4-[[4-[2-[4-[4-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl] 4-O-prop-2-enyl (2R)-2-methylbutanedioate (CID 157252353) is 1-O-[3-[[4-[[4-[2-[4-[4-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl] 4-O-prop-2-enyl (2R)-2-methylbutanedioate.
What is the SMILES notation for 1-O-[3-[[4-[[4-[2-[4-[4-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl] 4-O-prop-2-enyl (2R)-2-methylbutanedioate?
The canonical SMILES for 1-O-[3-[[4-[[4-[2-[4-[4-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl] 4-O-prop-2-enyl (2R)-2-methylbutanedioate is C=CCOC(=O)C[C@@H](C)C(=O)OCCCNC(=O)c1cc(NC(=O)c2cc(CC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4C)C(=O)N4c6ccccc6C[C@H]4C=N5)cn3C)cn2C)cn1C.
What is the InChIKey of 1-O-[3-[[4-[[4-[2-[4-[4-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl] 4-O-prop-2-enyl (2R)-2-methylbutanedioate?
The InChIKey is HLJOPSIZNXLJNM-JJQXXVEZSA-N. The full InChI is InChI=1S/C51H56N8O10/c1-7-16-68-47(62)20-32(3)51(66)69-18-11-15-52-48(63)43-25-36(30-58(43)6)55-49(64)42-21-33(28-56(42)4)22-44(60)41-24-35(29-57(41)5)54-46(61)14-10-17-67-45-26-39-38(19-31(45)2)50(65)59-37(27-53-39)23-34-12-8-9-13-40(34)59/h7-9,12-13,19,21,24-30,32,37H,1,10-11,14-18,20,22-23H2,2-6H3,(H,52,63)(H,54,61)(H,55,64)/t32-,37+/m1/s1.
What are the key properties of 1-O-[3-[[4-[[4-[2-[4-[4-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl] 4-O-prop-2-enyl (2R)-2-methylbutanedioate?
1-O-[3-[[4-[[4-[2-[4-[4-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl] 4-O-prop-2-enyl (2R)-2-methylbutanedioate has a molecular weight of 941.05 g/mol, XLogP of 6.19, 21 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-[[4-[[4-[2-[4-[4-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl] 4-O-prop-2-enyl (2R)-2-methylbutanedioate is sourced from PubChem (CID 157252353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).