[4-[[(2S)-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C58H67N7O14 — CID 88899122

IUPAC[4-[[(2S)-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESCOc1ccc(C2=CN3C(=O)c4cc(OC)c(OC)cc4N(C(=O)OCc4ccc(NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](Cc5ccccc5)NC(=O)CCCCN5C(=O)C=CC5=O)cc4)[C@@H](O)[C@@H]3C2)cc1
InChIInChI=1S/C58H67N7O14/c1-58(2,3)79-56(73)59-28-12-10-16-43(62-53(70)44(30-36-14-8-7-9-15-36)61-49(66)17-11-13-29-63-50(67)26-27-51(63)68)52(69)60-40-22-18-37(19-23-40)35-78-57(74)65-45-33-48(77-6)47(76-5)32-42(45)54(71)64-34-39(31-46(64)55(65)72)38-20-24-41(75-4)25-21-38/h7-9,14-15,18-27,32-34,43-44,46,55,72H,10-13,16-17,28-31,35H2,1-6H3,(H,59,73)(H,60,69)(H,61,66)(H,62,70)/t43-,44-,46-,55-/m0/s1
InChIKeyBBIFHRDSJYDWRQ-KAUPVWPLSA-N
MW1086.21 g/mol
LogP6.38
Rot. Bonds23

About [4-[[(2S)-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[4-[[(2S)-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 88899122) has the molecular formula C58H67N7O14 and a molecular weight of 1086.21 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Name[4-[[(2S)-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
PubChem CID88899122
Molecular FormulaC58H67N7O14
Molecular Weight1086.21 g/mol
Exact Mass1085.47
IUPAC Name[4-[[(2S)-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESCOc1ccc(C2=CN3C(=O)c4cc(OC)c(OC)cc4N(C(=O)OCc4ccc(NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](Cc5ccccc5)NC(=O)CCCCN5C(=O)C=CC5=O)cc4)[C@@H](O)[C@@H]3C2)cc1
InChIInChI=1S/C58H67N7O14/c1-58(2,3)79-56(73)59-28-12-10-16-43(62-53(70)44(30-36-14-8-7-9-15-36)61-49(66)17-11-13-29-63-50(67)26-27-51(63)68)52(69)60-40-22-18-37(19-23-40)35-78-57(74)65-45-33-48(77-6)47(76-5)32-42(45)54(71)64-34-39(31-46(64)55(65)72)38-20-24-41(75-4)25-21-38/h7-9,14-15,18-27,32-34,43-44,46,55,72H,10-13,16-17,28-31,35H2,1-6H3,(H,59,73)(H,60,69)(H,61,66)(H,62,70)/t43-,44-,46-,55-/m0/s1
InChIKeyBBIFHRDSJYDWRQ-KAUPVWPLSA-N
XLogP6.38
TPSA260.78 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001086.21
LogP ≤ 56.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [4-[[(2S)-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate with MolForge

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Related Compounds

[4-[[(2S)-6-amino-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 89404696
[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl carbonochloridate
CID 155207280
[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 177273715
[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(2,2,2-trichloroethoxycarbonylamino)hexanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
CID 142550707
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[4-(tert-butyldisulfanyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 134254707
3-[5-[[5-[[4-[[6-amino-2-[[2-[3-[1-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid
CID 146181374
[4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 59952201
[4-[[(2S)-2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
CID 167243761
tert-butyl N-[(2S)-1-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 140783462
6-(dimethylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[4-[2-methoxy-3-[3-[[2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]hexanamide
CID 123879589
(2S,3S,4S,5R,6S)-6-[4-[[(6S,6aS)-3-[5-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 139485327
[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 (6S,6aS)-3-[3-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 153407984

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 88899122) is [4-[[(2S)-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is COc1ccc(C2=CN3C(=O)c4cc(OC)c(OC)cc4N(C(=O)OCc4ccc(NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](Cc5ccccc5)NC(=O)CCCCN5C(=O)C=CC5=O)cc4)[C@@H](O)[C@@H]3C2)cc1.
What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The InChIKey is BBIFHRDSJYDWRQ-KAUPVWPLSA-N. The full InChI is InChI=1S/C58H67N7O14/c1-58(2,3)79-56(73)59-28-12-10-16-43(62-53(70)44(30-36-14-8-7-9-15-36)61-49(66)17-11-13-29-63-50(67)26-27-51(63)68)52(69)60-40-22-18-37(19-23-40)35-78-57(74)65-45-33-48(77-6)47(76-5)32-42(45)54(71)64-34-39(31-46(64)55(65)72)38-20-24-41(75-4)25-21-38/h7-9,14-15,18-27,32-34,43-44,46,55,72H,10-13,16-17,28-31,35H2,1-6H3,(H,59,73)(H,60,69)(H,61,66)(H,62,70)/t43-,44-,46-,55-/m0/s1.
What are the key properties of [4-[[(2S)-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
[4-[[(2S)-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1086.21 g/mol, XLogP of 6.38, 23 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 88899122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).