tert-butyl 7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate

C44H51Cl2N5O6 — CID 166693284

IUPACtert-butyl 7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc5c(c4)CN(C(=O)OC(C)(C)C)CCN5C)c3Cl)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C
InChIInChI=1S/C44H51Cl2N5O6/c1-43(2,3)56-41(53)50-22-21-49(7)36-19-16-27(23-29(36)25-50)31-11-9-12-32(38(31)45)33-13-10-14-34(39(33)46)35-18-15-28(40(48-35)55-8)24-51(42(54)57-44(4,5)6)26-30-17-20-37(52)47-30/h9-16,18-19,23,30H,17,20-22,24-26H2,1-8H3,(H,47,52)/t30-/m0/s1
InChIKeyMZAIMAFSLBQFSZ-PMERELPUSA-N
MW816.83 g/mol
LogP9.60
Rot. Bonds8

About tert-butyl 7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate

tert-butyl 7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate (PubChem CID 166693284) has the molecular formula C44H51Cl2N5O6 and a molecular weight of 816.83 g/mol. Its IUPAC name is tert-butyl 7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
PubChem CID166693284
Molecular FormulaC44H51Cl2N5O6
Molecular Weight816.83 g/mol
Exact Mass815.32
IUPAC Nametert-butyl 7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc5c(c4)CN(C(=O)OC(C)(C)C)CCN5C)c3Cl)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C
InChIInChI=1S/C44H51Cl2N5O6/c1-43(2,3)56-41(53)50-22-21-49(7)36-19-16-27(23-29(36)25-50)31-11-9-12-32(38(31)45)33-13-10-14-34(39(33)46)35-18-15-28(40(48-35)55-8)24-51(42(54)57-44(4,5)6)26-30-17-20-37(52)47-30/h9-16,18-19,23,30H,17,20-22,24-26H2,1-8H3,(H,47,52)/t30-/m0/s1
InChIKeyMZAIMAFSLBQFSZ-PMERELPUSA-N
XLogP9.60
TPSA113.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.83
LogP ≤ 59.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate with MolForge

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Related Compounds

tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[4-[(2S)-2-hydroxypropyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 170696536
tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[8-chloro-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 170696106
tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[8-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 156822479
tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[2-(hydroxymethyl)-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 166516534
tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-(2-formyl-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[(5-oxopyrrolidin-2-yl)methyl]carbamate
CID 175900177
tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[4-oxo-3-[[2-[(2S)-5-oxopyrrolidin-2-yl]ethylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 166515338
tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[2-[[2-hydroxypropyl(methyl)amino]methyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 166693527
tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[3-[[2-hydroxyethyl(methyl)amino]methyl]-1-methylindol-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 170696946
methyl 3-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-3-methylbutanoate
CID 166516735
tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[3-[[[(2R)-2-hydroxypropyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 156822526
tert-butyl N-[[6-[3-[3-[3-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 166515797
1-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]pyrrolidine-2-carboxylic acid
CID 174187235

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
The IUPAC name of tert-butyl 7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate (CID 166693284) is tert-butyl 7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
The canonical SMILES for tert-butyl 7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate is COc1nc(-c2cccc(-c3cccc(-c4ccc5c(c4)CN(C(=O)OC(C)(C)C)CCN5C)c3Cl)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
The InChIKey is MZAIMAFSLBQFSZ-PMERELPUSA-N. The full InChI is InChI=1S/C44H51Cl2N5O6/c1-43(2,3)56-41(53)50-22-21-49(7)36-19-16-27(23-29(36)25-50)31-11-9-12-32(38(31)45)33-13-10-14-34(39(33)46)35-18-15-28(40(48-35)55-8)24-51(42(54)57-44(4,5)6)26-30-17-20-37(52)47-30/h9-16,18-19,23,30H,17,20-22,24-26H2,1-8H3,(H,47,52)/t30-/m0/s1.
What are the key properties of tert-butyl 7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
tert-butyl 7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate has a molecular weight of 816.83 g/mol, XLogP of 9.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate is sourced from PubChem (CID 166693284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).