2-[(3R)-3-[(2-methylpropylamino)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-prop-2-enylacetamide

C25H30N4O2 — CID 53306533

IUPAC2-[(3R)-3-[(2-methylpropylamino)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1C(=O)[C@@H](CNCC(C)C)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C25H30N4O2/c1-4-14-27-23(30)17-29-22-13-9-8-12-20(22)24(19-10-6-5-7-11-19)28-21(25(29)31)16-26-15-18(2)3/h4-13,18,21,26H,1,14-17H2,2-3H3,(H,27,30)/t21-/m1/s1
InChIKeyHCIFETDYPQAWRU-OAQYLSRUSA-N
MW418.54 g/mol
LogP2.79
Rot. Bonds9

About 2-[(3R)-3-[(2-methylpropylamino)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-prop-2-enylacetamide

2-[(3R)-3-[(2-methylpropylamino)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-prop-2-enylacetamide (PubChem CID 53306533) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-[(3R)-3-[(2-methylpropylamino)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[(3R)-3-[(2-methylpropylamino)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-prop-2-enylacetamide
PubChem CID53306533
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name2-[(3R)-3-[(2-methylpropylamino)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1C(=O)[C@@H](CNCC(C)C)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C25H30N4O2/c1-4-14-27-23(30)17-29-22-13-9-8-12-20(22)24(19-10-6-5-7-11-19)28-21(25(29)31)16-26-15-18(2)3/h4-13,18,21,26H,1,14-17H2,2-3H3,(H,27,30)/t21-/m1/s1
InChIKeyHCIFETDYPQAWRU-OAQYLSRUSA-N
XLogP2.79
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(3R)-3-[(2-methylpropylamino)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-prop-2-enylacetamide 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

N-(3-fluorophenyl)-2-[3-(2-methylpropyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide
CID 122174985
2-[(3R)-3-(hydroxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(3S)-5-phenylpent-1-en-3-yl]acetamide
CID 24801058
2-methylpropyl (E)-4-[[2-[(3R)-3-(cyclohexylcarbamoyloxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]but-2-enoate
CID 66555675
ethyl (E)-4-[[2-[(3R)-3-(butylcarbamoyloxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]but-2-enoate
CID 66555496
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-prop-2-enylacetamide
CID 7437477
(2S)-2-amino-N-(2-oxo-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide
CID 23554370
ethyl 2-(3-formamido-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetate
CID 14208220
(2R)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N'-[(2-methylpropylamino)methyl]-2-(3,3,3-trifluoropropyl)butanediamide
CID 144593030
N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide
CID 59976283
2-(3-butan-2-yl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-methylbutyl)acetamide
CID 3546223
[2-[3-[(3S)-4-carboxy-3-methanidyl-2-oxobutyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]azanide;tungsten;yttrium
CID 58176106
(3S)-3-[[2-[3-(naphthalene-1-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid
CID 59976296

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[(2-methylpropylamino)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[(3R)-3-[(2-methylpropylamino)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-prop-2-enylacetamide (CID 53306533) is 2-[(3R)-3-[(2-methylpropylamino)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[(3R)-3-[(2-methylpropylamino)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[(3R)-3-[(2-methylpropylamino)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-prop-2-enylacetamide is C=CCNC(=O)CN1C(=O)[C@@H](CNCC(C)C)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 2-[(3R)-3-[(2-methylpropylamino)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-prop-2-enylacetamide?
The InChIKey is HCIFETDYPQAWRU-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-4-14-27-23(30)17-29-22-13-9-8-12-20(22)24(19-10-6-5-7-11-19)28-21(25(29)31)16-26-15-18(2)3/h4-13,18,21,26H,1,14-17H2,2-3H3,(H,27,30)/t21-/m1/s1.
What are the key properties of 2-[(3R)-3-[(2-methylpropylamino)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-prop-2-enylacetamide?
2-[(3R)-3-[(2-methylpropylamino)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-prop-2-enylacetamide has a molecular weight of 418.54 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[(2-methylpropylamino)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 53306533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).