(2R,3S)-N-(3-benzyl-2-oxoimidazolidin-4-yl)-2-(2-methylpropyl)-N'-phenylmethoxy-3-(3-phenylprop-2-enyl)butanediamide

C34H40N4O4 — CID 173284825

IUPAC(2R,3S)-N-(3-benzyl-2-oxoimidazolidin-4-yl)-2-(2-methylpropyl)-N'-phenylmethoxy-3-(3-phenylprop-2-enyl)butanediamide
SMILESCC(C)C[C@@H](C(=O)NC1CNC(=O)N1Cc1ccccc1)[C@H](CC=Cc1ccccc1)C(=O)NOCc1ccccc1
InChIInChI=1S/C34H40N4O4/c1-25(2)21-30(32(39)36-31-22-35-34(41)38(31)23-27-15-8-4-9-16-27)29(20-12-19-26-13-6-3-7-14-26)33(40)37-42-24-28-17-10-5-11-18-28/h3-19,25,29-31H,20-24H2,1-2H3,(H,35,41)(H,36,39)(H,37,40)/t29-,30+,31?/m0/s1
InChIKeyXPEFVOCGENQNQL-RLZXXUCQSA-N
MW568.72 g/mol
LogP5.28
Rot. Bonds14

About (2R,3S)-N-(3-benzyl-2-oxoimidazolidin-4-yl)-2-(2-methylpropyl)-N'-phenylmethoxy-3-(3-phenylprop-2-enyl)butanediamide

(2R,3S)-N-(3-benzyl-2-oxoimidazolidin-4-yl)-2-(2-methylpropyl)-N'-phenylmethoxy-3-(3-phenylprop-2-enyl)butanediamide (PubChem CID 173284825) has the molecular formula C34H40N4O4 and a molecular weight of 568.72 g/mol. Its IUPAC name is (2R,3S)-N-(3-benzyl-2-oxoimidazolidin-4-yl)-2-(2-methylpropyl)-N'-phenylmethoxy-3-(3-phenylprop-2-enyl)butanediamide.

Molecular Properties

Compound Name(2R,3S)-N-(3-benzyl-2-oxoimidazolidin-4-yl)-2-(2-methylpropyl)-N'-phenylmethoxy-3-(3-phenylprop-2-enyl)butanediamide
PubChem CID173284825
Molecular FormulaC34H40N4O4
Molecular Weight568.72 g/mol
Exact Mass568.30
IUPAC Name(2R,3S)-N-(3-benzyl-2-oxoimidazolidin-4-yl)-2-(2-methylpropyl)-N'-phenylmethoxy-3-(3-phenylprop-2-enyl)butanediamide
SMILESCC(C)C[C@@H](C(=O)NC1CNC(=O)N1Cc1ccccc1)[C@H](CC=Cc1ccccc1)C(=O)NOCc1ccccc1
InChIInChI=1S/C34H40N4O4/c1-25(2)21-30(32(39)36-31-22-35-34(41)38(31)23-27-15-8-4-9-16-27)29(20-12-19-26-13-6-3-7-14-26)33(40)37-42-24-28-17-10-5-11-18-28/h3-19,25,29-31H,20-24H2,1-2H3,(H,35,41)(H,36,39)(H,37,40)/t29-,30+,31?/m0/s1
InChIKeyXPEFVOCGENQNQL-RLZXXUCQSA-N
XLogP5.28
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.72
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-3-[[2-ethylbutanoyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]carbamoyl]-5-methyl-N-phenylmethoxy-2-[(E)-3-phenylprop-2-enyl]hexanamide
CID 139917396
benzyl N-[4-[[(2S)-2-methylbutyl]-[[(E,2R,3S)-2-(2-methylpropyl)-6-phenyl-3-(phenylmethoxycarbamoyl)hex-5-enoyl]amino]amino]-4-oxobutyl]carbamate
CID 86756932
(2S,3R)-3-[(3-benzyl-2-oxo-1H-imidazol-4-yl)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoic acid
CID 70203909
(2S,3R)-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)-3-[(propan-2-ylamino)carbamoyl]hexanamide
CID 150531433
(2R,3S)-N-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N'-hydroxy-2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enyl]butanediamide
CID 86757335
(2S,3R)-N-hydroxy-5-methyl-3-[[2-methylpropyl-[(2R)-2-phenylmethoxypropanoyl]amino]carbamoyl]-2-(3-phenylprop-2-enyl)hexanamide
CID 173233385
(2S,3R)-3-(hydrazinecarbonyl)-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 154163621
(2S,3R)-3-[[[(2R)-2-aminopropanoyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-[(E)-3-phenylprop-2-enyl]hexanamide
CID 139917369
(2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylprop-2-enyl)butanediamide
CID 173203065
(2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-2-[(E)-3-phenylprop-2-enyl]hexanoic acid
CID 134882450
(2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-2-(2-methylpropyl)-N'-(oxan-2-yloxy)-3-[(E)-3-phenylprop-2-enyl]butanediamide
CID 160535226
(2R)-3-[[benzyl(methylsulfonyl)amino]carbamoyl]-5-methyl-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide
CID 54489304

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-(3-benzyl-2-oxoimidazolidin-4-yl)-2-(2-methylpropyl)-N'-phenylmethoxy-3-(3-phenylprop-2-enyl)butanediamide?
The IUPAC name of (2R,3S)-N-(3-benzyl-2-oxoimidazolidin-4-yl)-2-(2-methylpropyl)-N'-phenylmethoxy-3-(3-phenylprop-2-enyl)butanediamide (CID 173284825) is (2R,3S)-N-(3-benzyl-2-oxoimidazolidin-4-yl)-2-(2-methylpropyl)-N'-phenylmethoxy-3-(3-phenylprop-2-enyl)butanediamide.
What is the SMILES notation for (2R,3S)-N-(3-benzyl-2-oxoimidazolidin-4-yl)-2-(2-methylpropyl)-N'-phenylmethoxy-3-(3-phenylprop-2-enyl)butanediamide?
The canonical SMILES for (2R,3S)-N-(3-benzyl-2-oxoimidazolidin-4-yl)-2-(2-methylpropyl)-N'-phenylmethoxy-3-(3-phenylprop-2-enyl)butanediamide is CC(C)C[C@@H](C(=O)NC1CNC(=O)N1Cc1ccccc1)[C@H](CC=Cc1ccccc1)C(=O)NOCc1ccccc1.
What is the InChIKey of (2R,3S)-N-(3-benzyl-2-oxoimidazolidin-4-yl)-2-(2-methylpropyl)-N'-phenylmethoxy-3-(3-phenylprop-2-enyl)butanediamide?
The InChIKey is XPEFVOCGENQNQL-RLZXXUCQSA-N. The full InChI is InChI=1S/C34H40N4O4/c1-25(2)21-30(32(39)36-31-22-35-34(41)38(31)23-27-15-8-4-9-16-27)29(20-12-19-26-13-6-3-7-14-26)33(40)37-42-24-28-17-10-5-11-18-28/h3-19,25,29-31H,20-24H2,1-2H3,(H,35,41)(H,36,39)(H,37,40)/t29-,30+,31?/m0/s1.
What are the key properties of (2R,3S)-N-(3-benzyl-2-oxoimidazolidin-4-yl)-2-(2-methylpropyl)-N'-phenylmethoxy-3-(3-phenylprop-2-enyl)butanediamide?
(2R,3S)-N-(3-benzyl-2-oxoimidazolidin-4-yl)-2-(2-methylpropyl)-N'-phenylmethoxy-3-(3-phenylprop-2-enyl)butanediamide has a molecular weight of 568.72 g/mol, XLogP of 5.28, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-(3-benzyl-2-oxoimidazolidin-4-yl)-2-(2-methylpropyl)-N'-phenylmethoxy-3-(3-phenylprop-2-enyl)butanediamide is sourced from PubChem (CID 173284825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).