methyl 5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate

C37H35N5O7S — CID 142617252

IUPACmethyl 5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4CN5)cn3C)ccc2s1
InChIInChI=1S/C37H35N5O7S/c1-41-20-24(16-29(41)35(44)40-23-10-11-32-22(13-23)15-33(50-32)37(46)48-3)39-34(43)9-6-12-49-31-18-27-26(17-30(31)47-2)36(45)42-25(19-38-27)14-21-7-4-5-8-28(21)42/h4-5,7-8,10-11,13,15-18,20,25,38H,6,9,12,14,19H2,1-3H3,(H,39,43)(H,40,44)/t25-/m0/s1
InChIKeyGPHLLXUGGKCMKI-VWLOTQADSA-N
MW693.78 g/mol
LogP6.08
Rot. Bonds10

About methyl 5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate

methyl 5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 142617252) has the molecular formula C37H35N5O7S and a molecular weight of 693.78 g/mol. Its IUPAC name is methyl 5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID142617252
Molecular FormulaC37H35N5O7S
Molecular Weight693.78 g/mol
Exact Mass693.23
IUPAC Namemethyl 5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4CN5)cn3C)ccc2s1
InChIInChI=1S/C37H35N5O7S/c1-41-20-24(16-29(41)35(44)40-23-10-11-32-22(13-23)15-33(50-32)37(46)48-3)39-34(43)9-6-12-49-31-18-27-26(17-30(31)47-2)36(45)42-25(19-38-27)14-21-7-4-5-8-28(21)42/h4-5,7-8,10-11,13,15-18,20,25,38H,6,9,12,14,19H2,1-3H3,(H,39,43)(H,40,44)/t25-/m0/s1
InChIKeyGPHLLXUGGKCMKI-VWLOTQADSA-N
XLogP6.08
TPSA140.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.78
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-[2-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide
CID 162288451
4-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-methyl-N-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide
CID 162293591
N-(4-acetamidophenyl)-4-[4-[[4-[4-[(2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxamide
CID 162489045
4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-(5-methyl-2-oxo-5-sulfanylhexyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;4-[4-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-(5-methyl-2-oxo-5-sulfanylhexyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;oxo(disulfonyl)-λ6-sulfane;sodiosodium;sulfur trioxide
CID 159637630
methyl 5-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]pentanoate
CID 59440256
4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-[[2-methyl-2-(4-oxohexyldisulfanyl)propyl]carbamoyl]-1-benzothiophen-5-yl]pyrrole-2-carboxamide;1-[[1-[[5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]-2-methylpropan-2-yl]disulfanyl]-4-oxohexane-3-sulfonic acid;4-[4-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-[[2-methyl-2-(4-oxohexyldisulfanyl)propyl]carbamoyl]-1-benzothiophen-5-yl]pyrrole-2-carboxamide;1-[[1-[[5-[[4-[4-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]-2-methylpropan-2-yl]disulfanyl]-4-oxohexane-3-sulfonic acid;bis(sulfur trioxide)
CID 157202544
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-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[2-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzofuran-5-yl]-1-methylimidazole-2-carboxamide;4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[2-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide;4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-1-methyl-N-[2-[[3-oxo-3-(3-propoxypropylamino)propyl]carbamoyl]-1-benzofuran-5-yl]imidazole-2-carboxamide;4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-1-methyl-N-[2-[[3-oxo-3-(3-propoxypropylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]pyrrole-2-carboxamide;tetrakis(yttrium)
CID 162288460
methyl 5-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 126639937
N-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-3-[[4-(methylamino)-4-oxobutyl]disulfanyl]butanamide
CID 145028854
(12aS)-8-methoxy-9-[4-[4-[1-methyl-5-[(2-methyl-2-sulfanylpropyl)carbamoyl]pyrrol-3-yl]anilino]-4-oxobutoxy]-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid
CID 142617081
[4-[[(2S,5R)-5-[[10-(ethylaminooxy)-6-oxodecanoyl]amino]-2-methyl-4-oxohexanoyl]amino]phenyl] (12aS)-9-[4-[[5-(1-benzothiophen-5-ylcarbamoyl)-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate
CID 159400974

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate (CID 142617252) is methyl 5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4CN5)cn3C)ccc2s1.
What is the InChIKey of methyl 5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is GPHLLXUGGKCMKI-VWLOTQADSA-N. The full InChI is InChI=1S/C37H35N5O7S/c1-41-20-24(16-29(41)35(44)40-23-10-11-32-22(13-23)15-33(50-32)37(46)48-3)39-34(43)9-6-12-49-31-18-27-26(17-30(31)47-2)36(45)42-25(19-38-27)14-21-7-4-5-8-28(21)42/h4-5,7-8,10-11,13,15-18,20,25,38H,6,9,12,14,19H2,1-3H3,(H,39,43)(H,40,44)/t25-/m0/s1.
What are the key properties of methyl 5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate?
methyl 5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 693.78 g/mol, XLogP of 6.08, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 142617252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).