(2R)-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide;propane

C27H36N4O3 — CID 142005612

IUPAC(2R)-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide;propane
SMILESCC(C)C[C@H](CC(N)=O)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O.CCC
InChIInChI=1S/C24H28N4O3.C3H8/c1-15(2)13-17(14-20(25)29)23(30)27-22-24(31)28(3)19-12-8-7-11-18(19)21(26-22)16-9-5-4-6-10-16;1-3-2/h4-12,15,17,22H,13-14H2,1-3H3,(H2,25,29)(H,27,30);3H2,1-2H3/t17-,22?;/m1./s1
InChIKeyWJGSSVXLZHSIGD-UNJGFRQOSA-N
MW464.61 g/mol
LogP3.90
Rot. Bonds7

About (2R)-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide;propane

(2R)-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide;propane (PubChem CID 142005612) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is (2R)-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide;propane.

Molecular Properties

Compound Name(2R)-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide;propane
PubChem CID142005612
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Name(2R)-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide;propane
SMILESCC(C)C[C@H](CC(N)=O)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O.CCC
InChIInChI=1S/C24H28N4O3.C3H8/c1-15(2)13-17(14-20(25)29)23(30)27-22-24(31)28(3)19-12-8-7-11-18(19)21(26-22)16-9-5-4-6-10-16;1-3-2/h4-12,15,17,22H,13-14H2,1-3H3,(H2,25,29)(H,27,30);3H2,1-2H3/t17-,22?;/m1./s1
InChIKeyWJGSSVXLZHSIGD-UNJGFRQOSA-N
XLogP3.90
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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)-2-methyl-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]butanediamide
CID 59303490
(2R)-N-[1-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)butanediamide
CID 142005636
2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide
CID 91530331
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
(2R)-2-(2-methylpropyl)-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)butanediamide
CID 142005631
(2S,3R)-2-(cyclopropylmethyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)butanediamide
CID 68581791
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
2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)octanamide
CID 22472912
methyl (2S,3R)-5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-prop-2-enylhexanoate
CID 59976831
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide;propane?
The IUPAC name of (2R)-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide;propane (CID 142005612) is (2R)-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide;propane.
What is the SMILES notation for (2R)-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide;propane?
The canonical SMILES for (2R)-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide;propane is CC(C)C[C@H](CC(N)=O)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O.CCC.
What is the InChIKey of (2R)-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide;propane?
The InChIKey is WJGSSVXLZHSIGD-UNJGFRQOSA-N. The full InChI is InChI=1S/C24H28N4O3.C3H8/c1-15(2)13-17(14-20(25)29)23(30)27-22-24(31)28(3)19-12-8-7-11-18(19)21(26-22)16-9-5-4-6-10-16;1-3-2/h4-12,15,17,22H,13-14H2,1-3H3,(H2,25,29)(H,27,30);3H2,1-2H3/t17-,22?;/m1./s1.
What are the key properties of (2R)-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide;propane?
(2R)-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide;propane has a molecular weight of 464.61 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide;propane is sourced from PubChem (CID 142005612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).