(2R)-N-[1-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)butanediamide

C22H32N4O3 — CID 142005636

IUPAC(2R)-N-[1-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)butanediamide
SMILESCC(C)CC1=NC(NC(=O)[C@@H](CC(N)=O)CC(C)C)C(=O)N(C)c2ccccc21
InChIInChI=1S/C22H32N4O3/c1-13(2)10-15(12-19(23)27)21(28)25-20-22(29)26(5)18-9-7-6-8-16(18)17(24-20)11-14(3)4/h6-9,13-15,20H,10-12H2,1-5H3,(H2,23,27)(H,25,28)/t15-,20?/m1/s1
InChIKeyFLVYWFFZNHJIEZ-IWPPFLRJSA-N
MW400.52 g/mol
LogP2.48
Rot. Bonds8

About (2R)-N-[1-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)butanediamide

(2R)-N-[1-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)butanediamide (PubChem CID 142005636) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is (2R)-N-[1-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)butanediamide.

Molecular Properties

Compound Name(2R)-N-[1-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)butanediamide
PubChem CID142005636
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name(2R)-N-[1-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)butanediamide
SMILESCC(C)CC1=NC(NC(=O)[C@@H](CC(N)=O)CC(C)C)C(=O)N(C)c2ccccc21
InChIInChI=1S/C22H32N4O3/c1-13(2)10-15(12-19(23)27)21(28)25-20-22(29)26(5)18-9-7-6-8-16(18)17(24-20)11-14(3)4/h6-9,13-15,20H,10-12H2,1-5H3,(H2,23,27)(H,25,28)/t15-,20?/m1/s1
InChIKeyFLVYWFFZNHJIEZ-IWPPFLRJSA-N
XLogP2.48
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-N-[1-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)butanediamide with MolForge

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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
N-(1-methyl-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide
CID 142005664
5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid
CID 142005605
(2R)-N-[7-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)butanediamide;prop-1-ene
CID 142005608
(2R)-2-methyl-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]butanediamide
CID 59303490
5-methyl-3-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)carbamoyl]hexanoic acid
CID 142005649
2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide
CID 91530331
(2R)-2-(2-methylpropyl)-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)butanediamide
CID 142005631
1-[1-[[5-(4-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]cyclopent-3-ene-1-carboxamide
CID 10279018
cyclohexa-1,4-diene;bis(1-[(2R)-4-methyl-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopentan-2-yl]cyclopent-3-ene-1-carboxamide);palladium;dihydrate
CID 158453637
(2S,3R)-2-(cyclopropylmethyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)butanediamide
CID 68581791
3-methyl-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]butanamide
CID 22984545

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)butanediamide?
The IUPAC name of (2R)-N-[1-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)butanediamide (CID 142005636) is (2R)-N-[1-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)butanediamide.
What is the SMILES notation for (2R)-N-[1-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)butanediamide?
The canonical SMILES for (2R)-N-[1-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)butanediamide is CC(C)CC1=NC(NC(=O)[C@@H](CC(N)=O)CC(C)C)C(=O)N(C)c2ccccc21.
What is the InChIKey of (2R)-N-[1-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)butanediamide?
The InChIKey is FLVYWFFZNHJIEZ-IWPPFLRJSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-13(2)10-15(12-19(23)27)21(28)25-20-22(29)26(5)18-9-7-6-8-16(18)17(24-20)11-14(3)4/h6-9,13-15,20H,10-12H2,1-5H3,(H2,23,27)(H,25,28)/t15-,20?/m1/s1.
What are the key properties of (2R)-N-[1-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)butanediamide?
(2R)-N-[1-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)butanediamide has a molecular weight of 400.52 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[1-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)butanediamide is sourced from PubChem (CID 142005636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).