ethyl N-[2-methyl-3-[[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]phenyl]carbamate

C22H26N4O4 — CID 52728361

IUPACethyl N-[2-methyl-3-[[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(NCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)c1C
InChIInChI=1S/C22H26N4O4/c1-4-30-22(29)25-17-10-7-9-16(15(17)3)23-13-21(28)26-14(2)12-20(27)24-18-8-5-6-11-19(18)26/h5-11,14,23H,4,12-13H2,1-3H3,(H,24,27)(H,25,29)/t14-/m1/s1
InChIKeyGXCUXBWPBVFKOL-CQSZACIVSA-N
MW410.47 g/mol
LogP3.74
Rot. Bonds5

About ethyl N-[2-methyl-3-[[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]phenyl]carbamate

ethyl N-[2-methyl-3-[[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]phenyl]carbamate (PubChem CID 52728361) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is ethyl N-[2-methyl-3-[[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-methyl-3-[[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]phenyl]carbamate
PubChem CID52728361
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Nameethyl N-[2-methyl-3-[[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(NCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)c1C
InChIInChI=1S/C22H26N4O4/c1-4-30-22(29)25-17-10-7-9-16(15(17)3)23-13-21(28)26-14(2)12-20(27)24-18-8-5-6-11-19(18)26/h5-11,14,23H,4,12-13H2,1-3H3,(H,24,27)(H,25,29)/t14-/m1/s1
InChIKeyGXCUXBWPBVFKOL-CQSZACIVSA-N
XLogP3.74
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl N-[2-methyl-3-[[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]phenyl]carbamate with MolForge

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Related Compounds

(4S)-5-[2-[2-(difluoromethoxy)anilino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 30568647
ethyl N-[5-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55640057
(4R)-4-methyl-5-[2-(methylamino)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 9391866
(4R)-5-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)anilino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 34083994
ethyl N-[2-[ethyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]acetyl]carbamate
CID 8792288
5-[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 42921552
2-(3-chloro-2-methylanilino)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 9099236
(2R)-N-(3-chloro-2-methylphenyl)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]propanamide
CID 129376860
[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8970010
N-[4-[[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]benzamide
CID 60524193
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] benzoate
CID 46805856
2-[[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-propylamino]-N-(2-methylphenyl)acetamide
CID 8810136

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-methyl-3-[[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]phenyl]carbamate?
The IUPAC name of ethyl N-[2-methyl-3-[[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]phenyl]carbamate (CID 52728361) is ethyl N-[2-methyl-3-[[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]phenyl]carbamate.
What is the SMILES notation for ethyl N-[2-methyl-3-[[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]phenyl]carbamate?
The canonical SMILES for ethyl N-[2-methyl-3-[[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]phenyl]carbamate is CCOC(=O)Nc1cccc(NCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)c1C.
What is the InChIKey of ethyl N-[2-methyl-3-[[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]phenyl]carbamate?
The InChIKey is GXCUXBWPBVFKOL-CQSZACIVSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-4-30-22(29)25-17-10-7-9-16(15(17)3)23-13-21(28)26-14(2)12-20(27)24-18-8-5-6-11-19(18)26/h5-11,14,23H,4,12-13H2,1-3H3,(H,24,27)(H,25,29)/t14-/m1/s1.
What are the key properties of ethyl N-[2-methyl-3-[[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]phenyl]carbamate?
ethyl N-[2-methyl-3-[[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]phenyl]carbamate has a molecular weight of 410.47 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-methyl-3-[[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]phenyl]carbamate is sourced from PubChem (CID 52728361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).