(2R)-N-[2-[2-(benzenecarboximidoyl)-N-methylanilino]-2-oxoethyl]-N'-benzyl-2-(2-methylpropyl)butanediamide;prop-1-ene

C34H42N4O3 — CID 142005665

IUPAC(2R)-N-[2-[2-(benzenecarboximidoyl)-N-methylanilino]-2-oxoethyl]-N'-benzyl-2-(2-methylpropyl)butanediamide;prop-1-ene
SMILESC=CC.[H]/N=C(\c1ccccc1)c1ccccc1N(C)C(=O)CNC(=O)[C@@H](CC(=O)NCc1ccccc1)CC(C)C
InChIInChI=1S/C31H36N4O3.C3H6/c1-22(2)18-25(19-28(36)33-20-23-12-6-4-7-13-23)31(38)34-21-29(37)35(3)27-17-11-10-16-26(27)30(32)24-14-8-5-9-15-24;1-3-2/h4-17,22,25,32H,18-21H2,1-3H3,(H,33,36)(H,34,38);3H,1H2,2H3/b32-30+;/t25-;/m1./s1
InChIKeyJPGHSWOSJYIASR-OXZDUZLVSA-N
MW554.74 g/mol
LogP5.74
Rot. Bonds12

About (2R)-N-[2-[2-(benzenecarboximidoyl)-N-methylanilino]-2-oxoethyl]-N'-benzyl-2-(2-methylpropyl)butanediamide;prop-1-ene

(2R)-N-[2-[2-(benzenecarboximidoyl)-N-methylanilino]-2-oxoethyl]-N'-benzyl-2-(2-methylpropyl)butanediamide;prop-1-ene (PubChem CID 142005665) has the molecular formula C34H42N4O3 and a molecular weight of 554.74 g/mol. Its IUPAC name is (2R)-N-[2-[2-(benzenecarboximidoyl)-N-methylanilino]-2-oxoethyl]-N'-benzyl-2-(2-methylpropyl)butanediamide;prop-1-ene.

Molecular Properties

Compound Name(2R)-N-[2-[2-(benzenecarboximidoyl)-N-methylanilino]-2-oxoethyl]-N'-benzyl-2-(2-methylpropyl)butanediamide;prop-1-ene
PubChem CID142005665
Molecular FormulaC34H42N4O3
Molecular Weight554.74 g/mol
Exact Mass554.33
IUPAC Name(2R)-N-[2-[2-(benzenecarboximidoyl)-N-methylanilino]-2-oxoethyl]-N'-benzyl-2-(2-methylpropyl)butanediamide;prop-1-ene
SMILESC=CC.[H]/N=C(\c1ccccc1)c1ccccc1N(C)C(=O)CNC(=O)[C@@H](CC(=O)NCc1ccccc1)CC(C)C
InChIInChI=1S/C31H36N4O3.C3H6/c1-22(2)18-25(19-28(36)33-20-23-12-6-4-7-13-23)31(38)34-21-29(37)35(3)27-17-11-10-16-26(27)30(32)24-14-8-5-9-15-24;1-3-2/h4-17,22,25,32H,18-21H2,1-3H3,(H,33,36)(H,34,38);3H,1H2,2H3/b32-30+;/t25-;/m1./s1
InChIKeyJPGHSWOSJYIASR-OXZDUZLVSA-N
XLogP5.74
TPSA102.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.74
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-[methyl(3-phenylpropanoyl)amino]benzamide
CID 3609594
3-[[2-(benzylamino)-2-oxoethyl]amino]butanoic acid
CID 54881576
N-[1-[[3-(benzylamino)-3-oxopropyl]-methylsilyl]-3-methylbutyl]benzamide
CID 123371015
N-[4-[[4-[(dimethylamino)methyl]phenyl]methylamino]-4-oxobutan-2-yl]benzamide
CID 134029595
N-benzyl-2-[[(2R)-2-(2,6-dimethylphenoxy)propanoyl]-methylamino]benzamide
CID 9297562
N'-[(2R)-4-methylpentan-2-yl]benzohydrazide
CID 134953051
N-benzyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-methylamino]benzamide
CID 4930793
N'-[(4-chlorophenyl)methyl]-N-(2-phenylethyl)-2-prop-2-enylbutanediamide
CID 143884038
N,N'-dibenzyl-2-bromobutanediamide
CID 12947254
(2S)-N-benzyl-2-hydroxy-4-methylpentanamide
CID 10822877
2-(aminomethyl)-N-[2-(benzylamino)-2-oxoethyl]pentanamide
CID 65227019
2-[[2-(benzylamino)-2-oxoethyl]amino]-N-ethyl-N-methylpropanamide
CID 103108505

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[2-(benzenecarboximidoyl)-N-methylanilino]-2-oxoethyl]-N'-benzyl-2-(2-methylpropyl)butanediamide;prop-1-ene?
The IUPAC name of (2R)-N-[2-[2-(benzenecarboximidoyl)-N-methylanilino]-2-oxoethyl]-N'-benzyl-2-(2-methylpropyl)butanediamide;prop-1-ene (CID 142005665) is (2R)-N-[2-[2-(benzenecarboximidoyl)-N-methylanilino]-2-oxoethyl]-N'-benzyl-2-(2-methylpropyl)butanediamide;prop-1-ene.
What is the SMILES notation for (2R)-N-[2-[2-(benzenecarboximidoyl)-N-methylanilino]-2-oxoethyl]-N'-benzyl-2-(2-methylpropyl)butanediamide;prop-1-ene?
The canonical SMILES for (2R)-N-[2-[2-(benzenecarboximidoyl)-N-methylanilino]-2-oxoethyl]-N'-benzyl-2-(2-methylpropyl)butanediamide;prop-1-ene is C=CC.[H]/N=C(\c1ccccc1)c1ccccc1N(C)C(=O)CNC(=O)[C@@H](CC(=O)NCc1ccccc1)CC(C)C.
What is the InChIKey of (2R)-N-[2-[2-(benzenecarboximidoyl)-N-methylanilino]-2-oxoethyl]-N'-benzyl-2-(2-methylpropyl)butanediamide;prop-1-ene?
The InChIKey is JPGHSWOSJYIASR-OXZDUZLVSA-N. The full InChI is InChI=1S/C31H36N4O3.C3H6/c1-22(2)18-25(19-28(36)33-20-23-12-6-4-7-13-23)31(38)34-21-29(37)35(3)27-17-11-10-16-26(27)30(32)24-14-8-5-9-15-24;1-3-2/h4-17,22,25,32H,18-21H2,1-3H3,(H,33,36)(H,34,38);3H,1H2,2H3/b32-30+;/t25-;/m1./s1.
What are the key properties of (2R)-N-[2-[2-(benzenecarboximidoyl)-N-methylanilino]-2-oxoethyl]-N'-benzyl-2-(2-methylpropyl)butanediamide;prop-1-ene?
(2R)-N-[2-[2-(benzenecarboximidoyl)-N-methylanilino]-2-oxoethyl]-N'-benzyl-2-(2-methylpropyl)butanediamide;prop-1-ene has a molecular weight of 554.74 g/mol, XLogP of 5.74, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[2-(benzenecarboximidoyl)-N-methylanilino]-2-oxoethyl]-N'-benzyl-2-(2-methylpropyl)butanediamide;prop-1-ene is sourced from PubChem (CID 142005665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).