ethyl 2-[(3S)-5,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetate

C23H25N3O5 — CID 70126744

IUPACethyl 2-[(3S)-5,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)[C@@H](NC(=O)OCc2ccccc2)N=C(C)c2cccc(C)c21
InChIInChI=1S/C23H25N3O5/c1-4-30-19(27)13-26-20-15(2)9-8-12-18(20)16(3)24-21(22(26)28)25-23(29)31-14-17-10-6-5-7-11-17/h5-12,21H,4,13-14H2,1-3H3,(H,25,29)/t21-/m1/s1
InChIKeyLYTAAMIDRGBWKL-OAQYLSRUSA-N
MW423.47 g/mol
LogP2.97
Rot. Bonds6

About ethyl 2-[(3S)-5,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetate

ethyl 2-[(3S)-5,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetate (PubChem CID 70126744) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is ethyl 2-[(3S)-5,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-5,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetate
PubChem CID70126744
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Nameethyl 2-[(3S)-5,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)[C@@H](NC(=O)OCc2ccccc2)N=C(C)c2cccc(C)c21
InChIInChI=1S/C23H25N3O5/c1-4-30-19(27)13-26-20-15(2)9-8-12-18(20)16(3)24-21(22(26)28)25-23(29)31-14-17-10-6-5-7-11-17/h5-12,21H,4,13-14H2,1-3H3,(H,25,29)/t21-/m1/s1
InChIKeyLYTAAMIDRGBWKL-OAQYLSRUSA-N
XLogP2.97
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(3S)-5,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetate 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

ethyl 2-[(3S)-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-3H-1,4-benzodiazepin-1-yl]acetate
CID 70124394
2-[5-[(dimethylamino)methyl]-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 10741659
benzyl N-[(3S)-1-[2-(azocan-1-yl)-2-oxoethyl]-9-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate
CID 70124586
benzyl N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 22354571
2-[5-(2-fluorophenyl)-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 19081355
benzyl N-(5-ethyl-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate
CID 135503838
benzyl N-[2-oxo-1-(3-oxopropyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 57396194
benzyl N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 10323557
2-amino-N-[(3S)-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide
CID 70126250
ethyl 2-[5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate
CID 3736187
1-[(3R)-5,9-dimethyl-2-oxo-1-(2-oxobutyl)-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 70124626
benzyl N-(1-methyl-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl)carbamate
CID 10250373

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-5,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-5,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetate (CID 70126744) is ethyl 2-[(3S)-5,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-5,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-5,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetate is CCOC(=O)CN1C(=O)[C@@H](NC(=O)OCc2ccccc2)N=C(C)c2cccc(C)c21.
What is the InChIKey of ethyl 2-[(3S)-5,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetate?
The InChIKey is LYTAAMIDRGBWKL-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-4-30-19(27)13-26-20-15(2)9-8-12-18(20)16(3)24-21(22(26)28)25-23(29)31-14-17-10-6-5-7-11-17/h5-12,21H,4,13-14H2,1-3H3,(H,25,29)/t21-/m1/s1.
What are the key properties of ethyl 2-[(3S)-5,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetate?
ethyl 2-[(3S)-5,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetate has a molecular weight of 423.47 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-5,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetate is sourced from PubChem (CID 70126744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).