(2S)-N-[(3S,4S)-5-acetyl-1-(2-anilino-2-oxoethyl)-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

C24H29N5O4 — CID 122531450

IUPAC(2S)-N-[(3S,4S)-5-acetyl-1-(2-anilino-2-oxoethyl)-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(CC(=O)Nc2ccccc2)c2ccccc2N(C(C)=O)[C@H]1C
InChIInChI=1S/C24H29N5O4/c1-15(25-4)23(32)27-22-16(2)29(17(3)30)20-13-9-8-12-19(20)28(24(22)33)14-21(31)26-18-10-6-5-7-11-18/h5-13,15-16,22,25H,14H2,1-4H3,(H,26,31)(H,27,32)/t15-,16-,22-/m0/s1
InChIKeyICDWTUVGOBRBTJ-WCJKSRRJSA-N
MW451.53 g/mol
LogP1.51
Rot. Bonds6

About (2S)-N-[(3S,4S)-5-acetyl-1-(2-anilino-2-oxoethyl)-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

(2S)-N-[(3S,4S)-5-acetyl-1-(2-anilino-2-oxoethyl)-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 122531450) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is (2S)-N-[(3S,4S)-5-acetyl-1-(2-anilino-2-oxoethyl)-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S,4S)-5-acetyl-1-(2-anilino-2-oxoethyl)-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
PubChem CID122531450
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Name(2S)-N-[(3S,4S)-5-acetyl-1-(2-anilino-2-oxoethyl)-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(CC(=O)Nc2ccccc2)c2ccccc2N(C(C)=O)[C@H]1C
InChIInChI=1S/C24H29N5O4/c1-15(25-4)23(32)27-22-16(2)29(17(3)30)20-13-9-8-12-19(20)28(24(22)33)14-21(31)26-18-10-6-5-7-11-18/h5-13,15-16,22,25H,14H2,1-4H3,(H,26,31)(H,27,32)/t15-,16-,22-/m0/s1
InChIKeyICDWTUVGOBRBTJ-WCJKSRRJSA-N
XLogP1.51
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(3S,4S)-5-acetyl-1-(2-anilino-2-oxoethyl)-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide with MolForge

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Related Compounds

1-[(3S)-5-cyclohexyl-2,4-dioxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-1,5-benzodiazepin-3-yl]-3-(4-fluorophenyl)urea
CID 9914672
1H-1,5-Benzodiazepin-2-one, 2,3,4,5-tetrahydro-4-methyl-
CID 19868
2-(3-Oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)-N-phenylacetamide
CID 2829724
Ethanaminium, N,N-dimethyl-2-oxo-N-(2-oxo-2-(phenylamino)ethyl)-2-(phenylamino)-, chloride (1:1)
CID 13966
2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one
CID 223771
1-[1-(3,3-Dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea
CID 10552321
1-[1-(3,3-Dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea
CID 10696354
1-[5-(Cyclohexylmethyl)-1-[2-(diethylamino)ethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea
CID 19700643
1-methyl-4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one hydrochloride
CID 2824991
5-acetyl-1-isopropyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
CID 702389
N-butyl-2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetamide
CID 2873401
3-Anilino-1-phenylsuccinimide
CID 2792660

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,4S)-5-acetyl-1-(2-anilino-2-oxoethyl)-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3S,4S)-5-acetyl-1-(2-anilino-2-oxoethyl)-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 122531450) is (2S)-N-[(3S,4S)-5-acetyl-1-(2-anilino-2-oxoethyl)-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S,4S)-5-acetyl-1-(2-anilino-2-oxoethyl)-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S,4S)-5-acetyl-1-(2-anilino-2-oxoethyl)-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(CC(=O)Nc2ccccc2)c2ccccc2N(C(C)=O)[C@H]1C.
What is the InChIKey of (2S)-N-[(3S,4S)-5-acetyl-1-(2-anilino-2-oxoethyl)-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is ICDWTUVGOBRBTJ-WCJKSRRJSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-15(25-4)23(32)27-22-16(2)29(17(3)30)20-13-9-8-12-19(20)28(24(22)33)14-21(31)26-18-10-6-5-7-11-18/h5-13,15-16,22,25H,14H2,1-4H3,(H,26,31)(H,27,32)/t15-,16-,22-/m0/s1.
What are the key properties of (2S)-N-[(3S,4S)-5-acetyl-1-(2-anilino-2-oxoethyl)-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S,4S)-5-acetyl-1-(2-anilino-2-oxoethyl)-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 451.53 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,4S)-5-acetyl-1-(2-anilino-2-oxoethyl)-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 122531450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).