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

C25H29N3O5 — CID 70124394

IUPACethyl 2-[(3S)-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-3H-1,4-benzodiazepin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)[C@@H](NC(=O)OCc2ccccc2)N=C(C(C)C)c2cccc(C)c21
InChIInChI=1S/C25H29N3O5/c1-5-32-20(29)14-28-22-17(4)10-9-13-19(22)21(16(2)3)26-23(24(28)30)27-25(31)33-15-18-11-7-6-8-12-18/h6-13,16,23H,5,14-15H2,1-4H3,(H,27,31)/t23-/m1/s1
InChIKeyOAWSHHZLYIYTBI-HSZRJFAPSA-N
MW451.52 g/mol
LogP3.60
Rot. Bonds7

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

ethyl 2-[(3S)-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-3H-1,4-benzodiazepin-1-yl]acetate (PubChem CID 70124394) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is ethyl 2-[(3S)-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-3H-1,4-benzodiazepin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-3H-1,4-benzodiazepin-1-yl]acetate
PubChem CID70124394
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Nameethyl 2-[(3S)-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-3H-1,4-benzodiazepin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)[C@@H](NC(=O)OCc2ccccc2)N=C(C(C)C)c2cccc(C)c21
InChIInChI=1S/C25H29N3O5/c1-5-32-20(29)14-28-22-17(4)10-9-13-19(22)21(16(2)3)26-23(24(28)30)27-25(31)33-15-18-11-7-6-8-12-18/h6-13,16,23H,5,14-15H2,1-4H3,(H,27,31)/t23-/m1/s1
InChIKeyOAWSHHZLYIYTBI-HSZRJFAPSA-N
XLogP3.60
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

ethyl 2-[(3S)-5,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetate
CID 70126744
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
ethyl 3,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-1,4-benzodiazepine-1-carboxylate
CID 70124396
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
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
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
ethyl 2-[5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate
CID 3736187
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)-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-3H-1,4-benzodiazepin-1-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-3H-1,4-benzodiazepin-1-yl]acetate (CID 70124394) is ethyl 2-[(3S)-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-3H-1,4-benzodiazepin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-3H-1,4-benzodiazepin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-3H-1,4-benzodiazepin-1-yl]acetate is CCOC(=O)CN1C(=O)[C@@H](NC(=O)OCc2ccccc2)N=C(C(C)C)c2cccc(C)c21.
What is the InChIKey of ethyl 2-[(3S)-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-3H-1,4-benzodiazepin-1-yl]acetate?
The InChIKey is OAWSHHZLYIYTBI-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-5-32-20(29)14-28-22-17(4)10-9-13-19(22)21(16(2)3)26-23(24(28)30)27-25(31)33-15-18-11-7-6-8-12-18/h6-13,16,23H,5,14-15H2,1-4H3,(H,27,31)/t23-/m1/s1.
What are the key properties of ethyl 2-[(3S)-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-3H-1,4-benzodiazepin-1-yl]acetate?
ethyl 2-[(3S)-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-3H-1,4-benzodiazepin-1-yl]acetate has a molecular weight of 451.52 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-3H-1,4-benzodiazepin-1-yl]acetate is sourced from PubChem (CID 70124394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).