2-methyl-N'-[1-oxo-1-[2-(2-oxopyrrolidin-1-yl)ethylamino]-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanediamide

C28H36N4O5 — CID 18464286

IUPAC2-methyl-N'-[1-oxo-1-[2-(2-oxopyrrolidin-1-yl)ethylamino]-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanediamide
SMILESCC(CCC(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCN1CCCC1=O)C(N)=O
InChIInChI=1S/C28H36N4O5/c1-20(27(29)35)9-14-25(33)31-24(28(36)30-15-17-32-16-5-8-26(32)34)18-21-10-12-23(13-11-21)37-19-22-6-3-2-4-7-22/h2-4,6-7,10-13,20,24H,5,8-9,14-19H2,1H3,(H2,29,35)(H,30,36)(H,31,33)
InChIKeyKMZHZAPXISANDN-UHFFFAOYSA-N
MW508.62 g/mol
LogP1.93
Rot. Bonds14

About 2-methyl-N'-[1-oxo-1-[2-(2-oxopyrrolidin-1-yl)ethylamino]-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanediamide

2-methyl-N'-[1-oxo-1-[2-(2-oxopyrrolidin-1-yl)ethylamino]-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanediamide (PubChem CID 18464286) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is 2-methyl-N'-[1-oxo-1-[2-(2-oxopyrrolidin-1-yl)ethylamino]-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanediamide.

Molecular Properties

Compound Name2-methyl-N'-[1-oxo-1-[2-(2-oxopyrrolidin-1-yl)ethylamino]-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanediamide
PubChem CID18464286
Molecular FormulaC28H36N4O5
Molecular Weight508.62 g/mol
Exact Mass508.27
IUPAC Name2-methyl-N'-[1-oxo-1-[2-(2-oxopyrrolidin-1-yl)ethylamino]-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanediamide
SMILESCC(CCC(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCN1CCCC1=O)C(N)=O
InChIInChI=1S/C28H36N4O5/c1-20(27(29)35)9-14-25(33)31-24(28(36)30-15-17-32-16-5-8-26(32)34)18-21-10-12-23(13-11-21)37-19-22-6-3-2-4-7-22/h2-4,6-7,10-13,20,24H,5,8-9,14-19H2,1H3,(H2,29,35)(H,30,36)(H,31,33)
InChIKeyKMZHZAPXISANDN-UHFFFAOYSA-N
XLogP1.93
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N'-[1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanediamide
CID 18464299
2-methyl-N'-[1-oxo-3-(4-phenylmethoxyphenyl)-1-[(1-propylpiperidin-3-yl)amino]propan-2-yl]pentanediamide
CID 18464338
5-hydroxy-2-[3-oxo-3-[[1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]amino]propyl]benzamide
CID 18464238
N'-[1-(4-hydroxy-2,5-dimethylanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-methylpentanediamide
CID 18464342
2-amino-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide
CID 70058887
1-[2-[(4-phenylmethoxyphenyl)methylamino]ethyl]pyrrolidin-2-one
CID 11381752
(2R)-2-(dimethylamino)-4-methyl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide
CID 57224242
2-(dimethylamino)-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide
CID 54011896
(2S)-4-methyl-2-[methyl(3-methylbutyl)amino]-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide
CID 15487539
benzyl N-[2-(2-oxopiperidin-1-yl)ethyl]carbamate
CID 110722771
N-[(2S)-1-oxo-1-(4-oxobutylamino)-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide
CID 11069609
(2R)-2-(dimethylamino)-4-methyl-N-[(2S)-1-(2-morpholin-4-ylethylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide
CID 57106465

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N'-[1-oxo-1-[2-(2-oxopyrrolidin-1-yl)ethylamino]-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanediamide?
The IUPAC name of 2-methyl-N'-[1-oxo-1-[2-(2-oxopyrrolidin-1-yl)ethylamino]-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanediamide (CID 18464286) is 2-methyl-N'-[1-oxo-1-[2-(2-oxopyrrolidin-1-yl)ethylamino]-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanediamide.
What is the SMILES notation for 2-methyl-N'-[1-oxo-1-[2-(2-oxopyrrolidin-1-yl)ethylamino]-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanediamide?
The canonical SMILES for 2-methyl-N'-[1-oxo-1-[2-(2-oxopyrrolidin-1-yl)ethylamino]-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanediamide is CC(CCC(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCN1CCCC1=O)C(N)=O.
What is the InChIKey of 2-methyl-N'-[1-oxo-1-[2-(2-oxopyrrolidin-1-yl)ethylamino]-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanediamide?
The InChIKey is KMZHZAPXISANDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5/c1-20(27(29)35)9-14-25(33)31-24(28(36)30-15-17-32-16-5-8-26(32)34)18-21-10-12-23(13-11-21)37-19-22-6-3-2-4-7-22/h2-4,6-7,10-13,20,24H,5,8-9,14-19H2,1H3,(H2,29,35)(H,30,36)(H,31,33).
What are the key properties of 2-methyl-N'-[1-oxo-1-[2-(2-oxopyrrolidin-1-yl)ethylamino]-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanediamide?
2-methyl-N'-[1-oxo-1-[2-(2-oxopyrrolidin-1-yl)ethylamino]-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanediamide has a molecular weight of 508.62 g/mol, XLogP of 1.93, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N'-[1-oxo-1-[2-(2-oxopyrrolidin-1-yl)ethylamino]-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanediamide is sourced from PubChem (CID 18464286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).