2-(4-butyl-2-oxopiperazin-1-yl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide

C29H40F2N4O3 — CID 21085407

IUPAC2-(4-butyl-2-oxopiperazin-1-yl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide
SMILESCCCCN1CCN(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(CC)c2)C(=O)C1
InChIInChI=1S/C29H40F2N4O3/c1-3-5-9-34-10-11-35(29(38)20-34)19-28(37)33-26(15-23-13-24(30)16-25(31)14-23)27(36)18-32-17-22-8-6-7-21(4-2)12-22/h6-8,12-14,16,26-27,32,36H,3-5,9-11,15,17-20H2,1-2H3,(H,33,37)/t26-,27+/m0/s1
InChIKeyKKBWPKYMEPSPBF-RRPNLBNLSA-N
MW530.66 g/mol
LogP2.65
Rot. Bonds14

About 2-(4-butyl-2-oxopiperazin-1-yl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide

2-(4-butyl-2-oxopiperazin-1-yl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 21085407) has the molecular formula C29H40F2N4O3 and a molecular weight of 530.66 g/mol. Its IUPAC name is 2-(4-butyl-2-oxopiperazin-1-yl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-butyl-2-oxopiperazin-1-yl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide
PubChem CID21085407
Molecular FormulaC29H40F2N4O3
Molecular Weight530.66 g/mol
Exact Mass530.31
IUPAC Name2-(4-butyl-2-oxopiperazin-1-yl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide
SMILESCCCCN1CCN(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(CC)c2)C(=O)C1
InChIInChI=1S/C29H40F2N4O3/c1-3-5-9-34-10-11-35(29(38)20-34)19-28(37)33-26(15-23-13-24(30)16-25(31)14-23)27(36)18-32-17-22-8-6-7-21(4-2)12-22/h6-8,12-14,16,26-27,32,36H,3-5,9-11,15,17-20H2,1-2H3,(H,33,37)/t26-,27+/m0/s1
InChIKeyKKBWPKYMEPSPBF-RRPNLBNLSA-N
XLogP2.65
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.66
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(4-butyl-2-oxopiperazin-1-yl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide with MolForge

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Related Compounds

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2,3-dioxo-4-pentylpiperazin-1-yl)acetamide
CID 69025610
2-[(2S)-4-butyl-2-methyl-3-oxopiperazin-1-yl]-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide;hydrochloride
CID 57487573
2-(1-butyl-2-oxo-4-pyridinyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide
CID 57487540
2-[(5R)-4-butyl-2,3-dioxo-5-propan-2-ylpiperazin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide
CID 91050922
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 69025655
4-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxamide
CID 142673171
2-[(5S)-4-butyl-3-oxo-5-propan-2-ylpiperazin-1-yl]-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]acetamide
CID 70006425
(2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]hexanamide
CID 21085298
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(1,2,4-triazol-1-yl)pentanamide
CID 68611478
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[4-(2,5-dioxopyrrolidin-1-yl)phenoxy]acetamide
CID 21086524
3-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methylindole-5-carboxamide
CID 57451584
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492

Frequently Asked Questions

What is the IUPAC name of 2-(4-butyl-2-oxopiperazin-1-yl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of 2-(4-butyl-2-oxopiperazin-1-yl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide (CID 21085407) is 2-(4-butyl-2-oxopiperazin-1-yl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for 2-(4-butyl-2-oxopiperazin-1-yl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for 2-(4-butyl-2-oxopiperazin-1-yl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide is CCCCN1CCN(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(CC)c2)C(=O)C1.
What is the InChIKey of 2-(4-butyl-2-oxopiperazin-1-yl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is KKBWPKYMEPSPBF-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H40F2N4O3/c1-3-5-9-34-10-11-35(29(38)20-34)19-28(37)33-26(15-23-13-24(30)16-25(31)14-23)27(36)18-32-17-22-8-6-7-21(4-2)12-22/h6-8,12-14,16,26-27,32,36H,3-5,9-11,15,17-20H2,1-2H3,(H,33,37)/t26-,27+/m0/s1.
What are the key properties of 2-(4-butyl-2-oxopiperazin-1-yl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide?
2-(4-butyl-2-oxopiperazin-1-yl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 530.66 g/mol, XLogP of 2.65, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butyl-2-oxopiperazin-1-yl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 21085407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).