ethyl 3,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-1,4-benzodiazepine-1-carboxylate

C25H29N3O5 — CID 70124396

IUPACethyl 3,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-1,4-benzodiazepine-1-carboxylate
SMILESCCOC(=O)N1C(=O)C(C)(NC(=O)OCc2ccccc2)N=C(C(C)C)c2cccc(C)c21
InChIInChI=1S/C25H29N3O5/c1-6-32-24(31)28-21-17(4)11-10-14-19(21)20(16(2)3)26-25(5,22(28)29)27-23(30)33-15-18-12-8-7-9-13-18/h7-14,16H,6,15H2,1-5H3,(H,27,30)
InChIKeyHCTYLOAWGPIILK-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.59
Rot. Bonds5

About ethyl 3,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-1,4-benzodiazepine-1-carboxylate

ethyl 3,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-1,4-benzodiazepine-1-carboxylate (PubChem CID 70124396) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is ethyl 3,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-1,4-benzodiazepine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-1,4-benzodiazepine-1-carboxylate
PubChem CID70124396
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Nameethyl 3,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-1,4-benzodiazepine-1-carboxylate
SMILESCCOC(=O)N1C(=O)C(C)(NC(=O)OCc2ccccc2)N=C(C(C)C)c2cccc(C)c21
InChIInChI=1S/C25H29N3O5/c1-6-32-24(31)28-21-17(4)11-10-14-19(21)20(16(2)3)26-25(5,22(28)29)27-23(30)33-15-18-12-8-7-9-13-18/h7-14,16H,6,15H2,1-5H3,(H,27,30)
InChIKeyHCTYLOAWGPIILK-UHFFFAOYSA-N
XLogP4.59
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-1,4-benzodiazepine-1-carboxylate with MolForge

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Related Compounds

ethyl 2-[(3S)-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-3H-1,4-benzodiazepin-1-yl]acetate
CID 70124394
ethyl 2-[(3S)-5,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetate
CID 70126744
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
ethyl 3-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 68727772
ethyl 3-oxo-3-[1-(phenylmethoxycarbonylamino)cyclopropyl]propanoate
CID 134181852
ethyl 2-(2-phenylmethoxycarbonylhydrazinyl)propanoate
CID 22956502
ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 54226118
benzyl N-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 26005830
benzyl N-[1-[(1,3-dioxoisoindol-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 11199431
ethyl 2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoate;2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoic acid
CID 159072303
benzyl N-(5-ethyl-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate
CID 135503838
benzyl N-[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamate
CID 4935787

Frequently Asked Questions

What is the IUPAC name of ethyl 3,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-1,4-benzodiazepine-1-carboxylate?
The IUPAC name of ethyl 3,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-1,4-benzodiazepine-1-carboxylate (CID 70124396) is ethyl 3,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-1,4-benzodiazepine-1-carboxylate.
What is the SMILES notation for ethyl 3,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-1,4-benzodiazepine-1-carboxylate?
The canonical SMILES for ethyl 3,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-1,4-benzodiazepine-1-carboxylate is CCOC(=O)N1C(=O)C(C)(NC(=O)OCc2ccccc2)N=C(C(C)C)c2cccc(C)c21.
What is the InChIKey of ethyl 3,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-1,4-benzodiazepine-1-carboxylate?
The InChIKey is HCTYLOAWGPIILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-6-32-24(31)28-21-17(4)11-10-14-19(21)20(16(2)3)26-25(5,22(28)29)27-23(30)33-15-18-12-8-7-9-13-18/h7-14,16H,6,15H2,1-5H3,(H,27,30).
What are the key properties of ethyl 3,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-1,4-benzodiazepine-1-carboxylate?
ethyl 3,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-1,4-benzodiazepine-1-carboxylate has a molecular weight of 451.52 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-1,4-benzodiazepine-1-carboxylate is sourced from PubChem (CID 70124396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).