(12aS)-9-[4-[[5-(1-benzothiophen-5-ylcarbamoyl)-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-11-[4-[[(2R)-2-[[(2R)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]phenoxy]carbonyl-6-hydroxy-8-methoxy-6,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid

C60H64N10O16S2 — CID 155429399

IUPAC(12aS)-9-[4-[[5-(1-benzothiophen-5-ylcarbamoyl)-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-11-[4-[[(2R)-2-[[(2R)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]phenoxy]carbonyl-6-hydroxy-8-methoxy-6,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid
SMILESCOc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc4sccc4c3)n(C)c1)N(C(=O)Oc1ccc(NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CCCCC(=O)NCCN3C(=O)C=CC3=O)cc1)C(S(=O)(=O)O)[C@@H]1Cc3ccccc3N1C2O
InChIInChI=1S/C60H64N10O16S2/c1-34(62-51(72)13-8-7-12-50(71)61-24-25-68-53(74)21-22-54(68)75)55(76)63-35(2)56(77)65-38-15-18-41(19-16-38)86-60(80)70-44-32-48(47(84-4)31-42(44)58(79)69-43-11-6-5-10-36(43)29-46(69)59(70)88(81,82)83)85-26-9-14-52(73)64-40-30-45(67(3)33-40)57(78)66-39-17-20-49-37(28-39)23-27-87-49/h5-6,10-11,15-23,27-28,30-35,46,58-59,79H,7-9,12-14,24-26,29H2,1-4H3,(H,61,71)(H,62,72)(H,63,76)(H,64,73)(H,65,77)(H,66,78)(H,81,82,83)/t34-,35-,46+,58?,59?/m1/s1
InChIKeyMCCSOFNIHLIJOC-KDSNLDGOSA-N
MW1245.36 g/mol
LogP5.50
Rot. Bonds24

About (12aS)-9-[4-[[5-(1-benzothiophen-5-ylcarbamoyl)-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-11-[4-[[(2R)-2-[[(2R)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]phenoxy]carbonyl-6-hydroxy-8-methoxy-6,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid

(12aS)-9-[4-[[5-(1-benzothiophen-5-ylcarbamoyl)-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-11-[4-[[(2R)-2-[[(2R)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]phenoxy]carbonyl-6-hydroxy-8-methoxy-6,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid (PubChem CID 155429399) has the molecular formula C60H64N10O16S2 and a molecular weight of 1245.36 g/mol. Its IUPAC name is (12aS)-9-[4-[[5-(1-benzothiophen-5-ylcarbamoyl)-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-11-[4-[[(2R)-2-[[(2R)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]phenoxy]carbonyl-6-hydroxy-8-methoxy-6,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid.

Molecular Properties

Compound Name(12aS)-9-[4-[[5-(1-benzothiophen-5-ylcarbamoyl)-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-11-[4-[[(2R)-2-[[(2R)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]phenoxy]carbonyl-6-hydroxy-8-methoxy-6,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid
PubChem CID155429399
Molecular FormulaC60H64N10O16S2
Molecular Weight1245.36 g/mol
Exact Mass1244.39
IUPAC Name(12aS)-9-[4-[[5-(1-benzothiophen-5-ylcarbamoyl)-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-11-[4-[[(2R)-2-[[(2R)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]phenoxy]carbonyl-6-hydroxy-8-methoxy-6,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid
SMILESCOc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc4sccc4c3)n(C)c1)N(C(=O)Oc1ccc(NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CCCCC(=O)NCCN3C(=O)C=CC3=O)cc1)C(S(=O)(=O)O)[C@@H]1Cc3ccccc3N1C2O
InChIInChI=1S/C60H64N10O16S2/c1-34(62-51(72)13-8-7-12-50(71)61-24-25-68-53(74)21-22-54(68)75)55(76)63-35(2)56(77)65-38-15-18-41(19-16-38)86-60(80)70-44-32-48(47(84-4)31-42(44)58(79)69-43-11-6-5-10-36(43)29-46(69)59(70)88(81,82)83)85-26-9-14-52(73)64-40-30-45(67(3)33-40)57(78)66-39-17-20-49-37(28-39)23-27-87-49/h5-6,10-11,15-23,27-28,30-35,46,58-59,79H,7-9,12-14,24-26,29H2,1-4H3,(H,61,71)(H,62,72)(H,63,76)(H,64,73)(H,65,77)(H,66,78)(H,81,82,83)/t34-,35-,46+,58?,59?/m1/s1
InChIKeyMCCSOFNIHLIJOC-KDSNLDGOSA-N
XLogP5.50
TPSA342.75 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001245.36
LogP ≤ 55.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[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
(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12-sulfo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[6-[2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid
CID 135259466
[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 3-[5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate
CID 145123963
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-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate
CID 140882277
N'-[1-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanediamide
CID 135272582
N'-[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-2-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanediamide
CID 139417669
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
4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[6-[5-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]carbamoyl]-4-methylthiophen-2-yl]-3-pyridinyl]-1-methylpyrrole-2-carboxamide
CID 166963060
(1-formyl-2,3-dihydroindol-2-yl)-[4-methoxy-2-methyl-5-[4-[[1-methyl-5-[[2-(methylamino)-1-benzothiophen-5-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]anilino]methanesulfonic acid;4-methyl-4-sulfanylpentanal
CID 142617396
methyl 3-[[5-[[4-[4-[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate
CID 142617340
4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-(1-benzothiophen-5-yl)-1-methylpyrrole-2-carboxamide
CID 118055473

Frequently Asked Questions

What is the IUPAC name of (12aS)-9-[4-[[5-(1-benzothiophen-5-ylcarbamoyl)-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-11-[4-[[(2R)-2-[[(2R)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]phenoxy]carbonyl-6-hydroxy-8-methoxy-6,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid?
The IUPAC name of (12aS)-9-[4-[[5-(1-benzothiophen-5-ylcarbamoyl)-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-11-[4-[[(2R)-2-[[(2R)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]phenoxy]carbonyl-6-hydroxy-8-methoxy-6,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid (CID 155429399) is (12aS)-9-[4-[[5-(1-benzothiophen-5-ylcarbamoyl)-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-11-[4-[[(2R)-2-[[(2R)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]phenoxy]carbonyl-6-hydroxy-8-methoxy-6,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid.
What is the SMILES notation for (12aS)-9-[4-[[5-(1-benzothiophen-5-ylcarbamoyl)-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-11-[4-[[(2R)-2-[[(2R)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]phenoxy]carbonyl-6-hydroxy-8-methoxy-6,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid?
The canonical SMILES for (12aS)-9-[4-[[5-(1-benzothiophen-5-ylcarbamoyl)-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-11-[4-[[(2R)-2-[[(2R)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]phenoxy]carbonyl-6-hydroxy-8-methoxy-6,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid is COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc4sccc4c3)n(C)c1)N(C(=O)Oc1ccc(NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CCCCC(=O)NCCN3C(=O)C=CC3=O)cc1)C(S(=O)(=O)O)[C@@H]1Cc3ccccc3N1C2O.
What is the InChIKey of (12aS)-9-[4-[[5-(1-benzothiophen-5-ylcarbamoyl)-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-11-[4-[[(2R)-2-[[(2R)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]phenoxy]carbonyl-6-hydroxy-8-methoxy-6,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid?
The InChIKey is MCCSOFNIHLIJOC-KDSNLDGOSA-N. The full InChI is InChI=1S/C60H64N10O16S2/c1-34(62-51(72)13-8-7-12-50(71)61-24-25-68-53(74)21-22-54(68)75)55(76)63-35(2)56(77)65-38-15-18-41(19-16-38)86-60(80)70-44-32-48(47(84-4)31-42(44)58(79)69-43-11-6-5-10-36(43)29-46(69)59(70)88(81,82)83)85-26-9-14-52(73)64-40-30-45(67(3)33-40)57(78)66-39-17-20-49-37(28-39)23-27-87-49/h5-6,10-11,15-23,27-28,30-35,46,58-59,79H,7-9,12-14,24-26,29H2,1-4H3,(H,61,71)(H,62,72)(H,63,76)(H,64,73)(H,65,77)(H,66,78)(H,81,82,83)/t34-,35-,46+,58?,59?/m1/s1.
What are the key properties of (12aS)-9-[4-[[5-(1-benzothiophen-5-ylcarbamoyl)-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-11-[4-[[(2R)-2-[[(2R)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]phenoxy]carbonyl-6-hydroxy-8-methoxy-6,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid?
(12aS)-9-[4-[[5-(1-benzothiophen-5-ylcarbamoyl)-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-11-[4-[[(2R)-2-[[(2R)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]phenoxy]carbonyl-6-hydroxy-8-methoxy-6,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid has a molecular weight of 1245.36 g/mol, XLogP of 5.50, 24 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-9-[4-[[5-(1-benzothiophen-5-ylcarbamoyl)-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-11-[4-[[(2R)-2-[[(2R)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]phenoxy]carbonyl-6-hydroxy-8-methoxy-6,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid is sourced from PubChem (CID 155429399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).