4-[4-[[1-(3,5-dihydroxyoxan-2-yl)-4-[4-[[8-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]pyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-phenylpyrrole-2-carboxamide;methanol

C53H61N7O14 — CID 171802171

IUPAC4-[4-[[1-(3,5-dihydroxyoxan-2-yl)-4-[4-[[8-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]pyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-phenylpyrrole-2-carboxamide;methanol
SMILESCO.COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc(-c4cc(C(=O)Nc5ccccc5)n(C)c4)cc3)n(C3OCC(O)CC3O)c1)N=CC1CC(OC3CC(O)CC(CO)O3)=CCN1C2=O
InChIInChI=1S/C52H57N7O13.CH4O/c1-57-26-31(17-42(57)49(65)55-32-7-4-3-5-8-32)30-10-12-33(13-11-30)56-50(66)43-18-34(27-59(43)52-44(63)21-37(62)29-70-52)54-47(64)9-6-16-69-46-24-41-40(23-45(46)68-2)51(67)58-15-14-38(19-35(58)25-53-41)71-48-22-36(61)20-39(28-60)72-48;1-2/h3-5,7-8,10-14,17-18,23-27,35-37,39,44,48,52,60-63H,6,9,15-16,19-22,28-29H2,1-2H3,(H,54,64)(H,55,65)(H,56,66);2H,1H3
InChIKeyCRMBXWWNMNWSJI-UHFFFAOYSA-N
MW1020.11 g/mol
LogP4.74
Rot. Bonds16

About 4-[4-[[1-(3,5-dihydroxyoxan-2-yl)-4-[4-[[8-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]pyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-phenylpyrrole-2-carboxamide;methanol

4-[4-[[1-(3,5-dihydroxyoxan-2-yl)-4-[4-[[8-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]pyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-phenylpyrrole-2-carboxamide;methanol (PubChem CID 171802171) has the molecular formula C53H61N7O14 and a molecular weight of 1020.11 g/mol. Its IUPAC name is 4-[4-[[1-(3,5-dihydroxyoxan-2-yl)-4-[4-[[8-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]pyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-phenylpyrrole-2-carboxamide;methanol.

Molecular Properties

Compound Name4-[4-[[1-(3,5-dihydroxyoxan-2-yl)-4-[4-[[8-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]pyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-phenylpyrrole-2-carboxamide;methanol
PubChem CID171802171
Molecular FormulaC53H61N7O14
Molecular Weight1020.11 g/mol
Exact Mass1019.43
IUPAC Name4-[4-[[1-(3,5-dihydroxyoxan-2-yl)-4-[4-[[8-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]pyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-phenylpyrrole-2-carboxamide;methanol
SMILESCO.COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc(-c4cc(C(=O)Nc5ccccc5)n(C)c4)cc3)n(C3OCC(O)CC3O)c1)N=CC1CC(OC3CC(O)CC(CO)O3)=CCN1C2=O
InChIInChI=1S/C52H57N7O13.CH4O/c1-57-26-31(17-42(57)49(65)55-32-7-4-3-5-8-32)30-10-12-33(13-11-30)56-50(66)43-18-34(27-59(43)52-44(63)21-37(62)29-70-52)54-47(64)9-6-16-69-46-24-41-40(23-45(46)68-2)51(67)58-15-14-38(19-35(58)25-53-41)71-48-22-36(61)20-39(28-60)72-48;1-2/h3-5,7-8,10-14,17-18,23-27,35-37,39,44,48,52,60-63H,6,9,15-16,19-22,28-29H2,1-2H3,(H,54,64)(H,55,65)(H,56,66);2H,1H3
InChIKeyCRMBXWWNMNWSJI-UHFFFAOYSA-N
XLogP4.74
TPSA277.13 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.11
LogP ≤ 54.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4-[4-[[1-(3,5-dihydroxyoxan-2-yl)-4-[4-[[8-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]pyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-phenylpyrrole-2-carboxamide;methanol with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[4-[[4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate
CID 71606245
4-[4-[[(6aS)-2-methoxy-8-[6-(4-methylthiophen-2-yl)-3-pyridinyl]-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[6-[4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]-3-pyridinyl]pyrrole-2-carboxamide
CID 166963061
4-[4-[[4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[4-(propan-2-ylamino)phenyl]pyrrole-2-carboxamide
CID 170724255
4-[4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-[1-methyl-5-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]pyrrol-3-yl]phenyl]imidazole-2-carboxamide
CID 155429474
4-[4-[[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-(propan-2-ylamino)ethyl]pyrrole-2-carboxamide
CID 126725776
4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-(5-methyl-1H-pyrrol-3-yl)phenyl]pyrrole-2-carboxamide
CID 162489081
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
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
methyl 4-[4-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1H-pyrrole-2-carboxylate
CID 167113270
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
4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrol-3-yl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrole-2-carboxamide
CID 101263459
1-[4-[4-[[4-[4-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carbonyl]indole-5-carboxylic acid
CID 145425099

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(3,5-dihydroxyoxan-2-yl)-4-[4-[[8-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]pyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-phenylpyrrole-2-carboxamide;methanol?
The IUPAC name of 4-[4-[[1-(3,5-dihydroxyoxan-2-yl)-4-[4-[[8-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]pyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-phenylpyrrole-2-carboxamide;methanol (CID 171802171) is 4-[4-[[1-(3,5-dihydroxyoxan-2-yl)-4-[4-[[8-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]pyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-phenylpyrrole-2-carboxamide;methanol.
What is the SMILES notation for 4-[4-[[1-(3,5-dihydroxyoxan-2-yl)-4-[4-[[8-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]pyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-phenylpyrrole-2-carboxamide;methanol?
The canonical SMILES for 4-[4-[[1-(3,5-dihydroxyoxan-2-yl)-4-[4-[[8-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]pyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-phenylpyrrole-2-carboxamide;methanol is CO.COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc(-c4cc(C(=O)Nc5ccccc5)n(C)c4)cc3)n(C3OCC(O)CC3O)c1)N=CC1CC(OC3CC(O)CC(CO)O3)=CCN1C2=O.
What is the InChIKey of 4-[4-[[1-(3,5-dihydroxyoxan-2-yl)-4-[4-[[8-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]pyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-phenylpyrrole-2-carboxamide;methanol?
The InChIKey is CRMBXWWNMNWSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H57N7O13.CH4O/c1-57-26-31(17-42(57)49(65)55-32-7-4-3-5-8-32)30-10-12-33(13-11-30)56-50(66)43-18-34(27-59(43)52-44(63)21-37(62)29-70-52)54-47(64)9-6-16-69-46-24-41-40(23-45(46)68-2)51(67)58-15-14-38(19-35(58)25-53-41)71-48-22-36(61)20-39(28-60)72-48;1-2/h3-5,7-8,10-14,17-18,23-27,35-37,39,44,48,52,60-63H,6,9,15-16,19-22,28-29H2,1-2H3,(H,54,64)(H,55,65)(H,56,66);2H,1H3.
What are the key properties of 4-[4-[[1-(3,5-dihydroxyoxan-2-yl)-4-[4-[[8-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]pyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-phenylpyrrole-2-carboxamide;methanol?
4-[4-[[1-(3,5-dihydroxyoxan-2-yl)-4-[4-[[8-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]pyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-phenylpyrrole-2-carboxamide;methanol has a molecular weight of 1020.11 g/mol, XLogP of 4.74, 16 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-(3,5-dihydroxyoxan-2-yl)-4-[4-[[8-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]pyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-phenylpyrrole-2-carboxamide;methanol is sourced from PubChem (CID 171802171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).