methyl (3S,5R)-1,3-dibenzyl-2-oxo-5-propan-2-yl-3,4,5,6-tetrahydropyrrolo[3,2-e][1,4]diazepine-7-carboxylate

C26H29N3O3 — CID 102395628

IUPACmethyl (3S,5R)-1,3-dibenzyl-2-oxo-5-propan-2-yl-3,4,5,6-tetrahydropyrrolo[3,2-e][1,4]diazepine-7-carboxylate
SMILESCOC(=O)c1cc2c([nH]1)[C@@H](C(C)C)N[C@@H](Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C26H29N3O3/c1-17(2)23-24-22(15-21(28-24)26(31)32-3)29(16-19-12-8-5-9-13-19)25(30)20(27-23)14-18-10-6-4-7-11-18/h4-13,15,17,20,23,27-28H,14,16H2,1-3H3/t20-,23+/m0/s1
InChIKeyYGOQQBWCAFIXNV-NZQKXSOJSA-N
MW431.54 g/mol
LogP4.25
Rot. Bonds6

About methyl (3S,5R)-1,3-dibenzyl-2-oxo-5-propan-2-yl-3,4,5,6-tetrahydropyrrolo[3,2-e][1,4]diazepine-7-carboxylate

methyl (3S,5R)-1,3-dibenzyl-2-oxo-5-propan-2-yl-3,4,5,6-tetrahydropyrrolo[3,2-e][1,4]diazepine-7-carboxylate (PubChem CID 102395628) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is methyl (3S,5R)-1,3-dibenzyl-2-oxo-5-propan-2-yl-3,4,5,6-tetrahydropyrrolo[3,2-e][1,4]diazepine-7-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5R)-1,3-dibenzyl-2-oxo-5-propan-2-yl-3,4,5,6-tetrahydropyrrolo[3,2-e][1,4]diazepine-7-carboxylate
PubChem CID102395628
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Namemethyl (3S,5R)-1,3-dibenzyl-2-oxo-5-propan-2-yl-3,4,5,6-tetrahydropyrrolo[3,2-e][1,4]diazepine-7-carboxylate
SMILESCOC(=O)c1cc2c([nH]1)[C@@H](C(C)C)N[C@@H](Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C26H29N3O3/c1-17(2)23-24-22(15-21(28-24)26(31)32-3)29(16-19-12-8-5-9-13-19)25(30)20(27-23)14-18-10-6-4-7-11-18/h4-13,15,17,20,23,27-28H,14,16H2,1-3H3/t20-,23+/m0/s1
InChIKeyYGOQQBWCAFIXNV-NZQKXSOJSA-N
XLogP4.25
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (3S,5R)-1,3-dibenzyl-2-oxo-5-propan-2-yl-3,4,5,6-tetrahydropyrrolo[3,2-e][1,4]diazepine-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3S,5R)-1-benzyl-3-[(2S)-butan-2-yl]-2-oxo-5-phenyl-3,4,5,6-tetrahydropyrrolo[3,2-e][1,4]diazepine-7-carboxylate
CID 102395623
methyl 4-[(4-benzyl-2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 4601141
methyl (3aR,6aS)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7079872
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-[(4S)-1-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 91638711
methyl 4,5-dioxo-1H-benzo[g]indole-2-carboxylate
CID 14969611
methyl 5-[2-[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7994175
methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 134346997
methyl 5-[2-[(4R)-4-benzyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7994177
methyl 5-[1-benzyl-5-[1-benzyl-5-[1-benzyl-5-(5-methoxycarbonyl-1H-pyrrol-2-yl)pyrrol-2-yl]pyrrol-2-yl]pyrrol-2-yl]-1H-pyrrole-2-carboxylate
CID 101456575
(3S)-1,3-dibenzyl-7-chloro-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 25053747
2-[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide
CID 51865412
N-[(1S)-2-hydroxy-1-phenylethyl]-2-[(4R)-1-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 124862347

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5R)-1,3-dibenzyl-2-oxo-5-propan-2-yl-3,4,5,6-tetrahydropyrrolo[3,2-e][1,4]diazepine-7-carboxylate?
The IUPAC name of methyl (3S,5R)-1,3-dibenzyl-2-oxo-5-propan-2-yl-3,4,5,6-tetrahydropyrrolo[3,2-e][1,4]diazepine-7-carboxylate (CID 102395628) is methyl (3S,5R)-1,3-dibenzyl-2-oxo-5-propan-2-yl-3,4,5,6-tetrahydropyrrolo[3,2-e][1,4]diazepine-7-carboxylate.
What is the SMILES notation for methyl (3S,5R)-1,3-dibenzyl-2-oxo-5-propan-2-yl-3,4,5,6-tetrahydropyrrolo[3,2-e][1,4]diazepine-7-carboxylate?
The canonical SMILES for methyl (3S,5R)-1,3-dibenzyl-2-oxo-5-propan-2-yl-3,4,5,6-tetrahydropyrrolo[3,2-e][1,4]diazepine-7-carboxylate is COC(=O)c1cc2c([nH]1)[C@@H](C(C)C)N[C@@H](Cc1ccccc1)C(=O)N2Cc1ccccc1.
What is the InChIKey of methyl (3S,5R)-1,3-dibenzyl-2-oxo-5-propan-2-yl-3,4,5,6-tetrahydropyrrolo[3,2-e][1,4]diazepine-7-carboxylate?
The InChIKey is YGOQQBWCAFIXNV-NZQKXSOJSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-17(2)23-24-22(15-21(28-24)26(31)32-3)29(16-19-12-8-5-9-13-19)25(30)20(27-23)14-18-10-6-4-7-11-18/h4-13,15,17,20,23,27-28H,14,16H2,1-3H3/t20-,23+/m0/s1.
What are the key properties of methyl (3S,5R)-1,3-dibenzyl-2-oxo-5-propan-2-yl-3,4,5,6-tetrahydropyrrolo[3,2-e][1,4]diazepine-7-carboxylate?
methyl (3S,5R)-1,3-dibenzyl-2-oxo-5-propan-2-yl-3,4,5,6-tetrahydropyrrolo[3,2-e][1,4]diazepine-7-carboxylate has a molecular weight of 431.54 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5R)-1,3-dibenzyl-2-oxo-5-propan-2-yl-3,4,5,6-tetrahydropyrrolo[3,2-e][1,4]diazepine-7-carboxylate is sourced from PubChem (CID 102395628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).