(2R)-2-(2-methylpropyl)-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)butanediamide

C23H26N4O3 — CID 142005631

IUPAC(2R)-2-(2-methylpropyl)-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)butanediamide
SMILESCC(C)C[C@H](CC(N)=O)C(=O)NC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C23H26N4O3/c1-14(2)12-16(13-19(24)28)22(29)27-21-23(30)25-18-11-7-6-10-17(18)20(26-21)15-8-4-3-5-9-15/h3-11,14,16,21H,12-13H2,1-2H3,(H2,24,28)(H,25,30)(H,27,29)/t16-,21?/m1/s1
InChIKeyAIKOBIMSLWGNOD-UJONTBEJSA-N
MW406.49 g/mol
LogP2.46
Rot. Bonds7

About (2R)-2-(2-methylpropyl)-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)butanediamide

(2R)-2-(2-methylpropyl)-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)butanediamide (PubChem CID 142005631) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is (2R)-2-(2-methylpropyl)-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)butanediamide.

Molecular Properties

Compound Name(2R)-2-(2-methylpropyl)-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)butanediamide
PubChem CID142005631
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name(2R)-2-(2-methylpropyl)-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)butanediamide
SMILESCC(C)C[C@H](CC(N)=O)C(=O)NC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C23H26N4O3/c1-14(2)12-16(13-19(24)28)22(29)27-21-23(30)25-18-11-7-6-10-17(18)20(26-21)15-8-4-3-5-9-15/h3-11,14,16,21H,12-13H2,1-2H3,(H2,24,28)(H,25,30)(H,27,29)/t16-,21?/m1/s1
InChIKeyAIKOBIMSLWGNOD-UJONTBEJSA-N
XLogP2.46
TPSA113.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide;propane
CID 142005612
2-amino-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-phenylacetamide
CID 66755771
(3R)-2,5-dimethyl-3-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid;prop-1-ene
CID 142097510
N-(1-methyl-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide
CID 142005664
N-(9-hydroxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-(3,3,3-trifluoropropyl)butanediamide
CID 144592820
5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid
CID 142005605
(2S,3R)-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(4,4,4-trifluorobutyl)-3-(3,3,3-trifluoropropyl)butanediamide
CID 86343132
N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(4,4,4-trifluorobutyl)-2-(3,3,3-trifluoropropyl)butanediamide
CID 146242559
N-(9-cyano-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-(3,3,3-trifluoropropyl)butanediamide;propane
CID 144592822
2-hydroxy-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
CID 5279184
benzyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;hydrate
CID 22354565
(2R)-2-methyl-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]butanediamide
CID 59303490

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-methylpropyl)-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)butanediamide?
The IUPAC name of (2R)-2-(2-methylpropyl)-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)butanediamide (CID 142005631) is (2R)-2-(2-methylpropyl)-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)butanediamide.
What is the SMILES notation for (2R)-2-(2-methylpropyl)-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)butanediamide?
The canonical SMILES for (2R)-2-(2-methylpropyl)-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)butanediamide is CC(C)C[C@H](CC(N)=O)C(=O)NC1N=C(c2ccccc2)c2ccccc2NC1=O.
What is the InChIKey of (2R)-2-(2-methylpropyl)-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)butanediamide?
The InChIKey is AIKOBIMSLWGNOD-UJONTBEJSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-14(2)12-16(13-19(24)28)22(29)27-21-23(30)25-18-11-7-6-10-17(18)20(26-21)15-8-4-3-5-9-15/h3-11,14,16,21H,12-13H2,1-2H3,(H2,24,28)(H,25,30)(H,27,29)/t16-,21?/m1/s1.
What are the key properties of (2R)-2-(2-methylpropyl)-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)butanediamide?
(2R)-2-(2-methylpropyl)-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)butanediamide has a molecular weight of 406.49 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-methylpropyl)-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)butanediamide is sourced from PubChem (CID 142005631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).