2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-(3-methyl-4-phenylphenyl)pentanoyl]amino]-3,3-dimethyl-N-(1-pyridin-4-ylethyl)butanamide

C36H45N3O5 — CID 22950045

IUPAC2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-(3-methyl-4-phenylphenyl)pentanoyl]amino]-3,3-dimethyl-N-(1-pyridin-4-ylethyl)butanamide
SMILESCc1cc(CCCC(C(=O)NC(C(=O)NC(C)c2ccncc2)C(C)(C)C)C2OC(C)(C)OC2=O)ccc1-c1ccccc1
InChIInChI=1S/C36H45N3O5/c1-23-22-25(16-17-28(23)27-13-9-8-10-14-27)12-11-15-29(30-34(42)44-36(6,7)43-30)32(40)39-31(35(3,4)5)33(41)38-24(2)26-18-20-37-21-19-26/h8-10,13-14,16-22,24,29-31H,11-12,15H2,1-7H3,(H,38,41)(H,39,40)
InChIKeyZKMMRACXGPWOLW-UHFFFAOYSA-N
MW599.77 g/mol
LogP6.08
Rot. Bonds11

About 2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-(3-methyl-4-phenylphenyl)pentanoyl]amino]-3,3-dimethyl-N-(1-pyridin-4-ylethyl)butanamide

2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-(3-methyl-4-phenylphenyl)pentanoyl]amino]-3,3-dimethyl-N-(1-pyridin-4-ylethyl)butanamide (PubChem CID 22950045) has the molecular formula C36H45N3O5 and a molecular weight of 599.77 g/mol. Its IUPAC name is 2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-(3-methyl-4-phenylphenyl)pentanoyl]amino]-3,3-dimethyl-N-(1-pyridin-4-ylethyl)butanamide.

Molecular Properties

Compound Name2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-(3-methyl-4-phenylphenyl)pentanoyl]amino]-3,3-dimethyl-N-(1-pyridin-4-ylethyl)butanamide
PubChem CID22950045
Molecular FormulaC36H45N3O5
Molecular Weight599.77 g/mol
Exact Mass599.34
IUPAC Name2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-(3-methyl-4-phenylphenyl)pentanoyl]amino]-3,3-dimethyl-N-(1-pyridin-4-ylethyl)butanamide
SMILESCc1cc(CCCC(C(=O)NC(C(=O)NC(C)c2ccncc2)C(C)(C)C)C2OC(C)(C)OC2=O)ccc1-c1ccccc1
InChIInChI=1S/C36H45N3O5/c1-23-22-25(16-17-28(23)27-13-9-8-10-14-27)12-11-15-29(30-34(42)44-36(6,7)43-30)32(40)39-31(35(3,4)5)33(41)38-24(2)26-18-20-37-21-19-26/h8-10,13-14,16-22,24,29-31H,11-12,15H2,1-7H3,(H,38,41)(H,39,40)
InChIKeyZKMMRACXGPWOLW-UHFFFAOYSA-N
XLogP6.08
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.77
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-(3-methyl-4-phenylphenyl)pentanoyl]amino]-3,3-dimethyl-N-(1-pyridin-4-ylethyl)butanamide with MolForge

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Related Compounds

2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-[4-(3-methoxyphenyl)-3-methylphenyl]pentanoyl]amino]-3,3-dimethyl-N-(1-phenylethyl)butanamide
CID 22950051
3-[4-[(4R)-4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]amino]-5-oxopentyl]-2-methylphenyl]benzamide
CID 22950012
(2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-(3-methyl-4-phenylphenyl)pentanoyl]amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-3,3-dimethylbutanamide
CID 59875762
(2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]pent-4-enoyl]amino]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide
CID 57042918
tert-butyl 3-[[3,3-dimethyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate
CID 22950109
(2S,3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-2-ethoxy-6-(3-methyl-4-phenylphenyl)hexanoic acid;methyl (2S,3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-2-ethoxy-6-(3-methyl-4-phenylphenyl)hexanoate
CID 160547151
(3R)-3-[3-[4-(3-cyanophenyl)-3-methylphenyl]propyl]-N'-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]-2,2-dihydroxybutanediamide
CID 142647015
N'-hydroxy-N-[1-[[methoxy(phenyl)methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-(3-methyl-4-phenylphenyl)propyl]butanediamide
CID 75002250
tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6-(3-fluoro-4-phenylphenyl)hexanoate
CID 59875787
(2R)-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-N-[(1S)-2,2-dimethyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)propyl]-4-methylpentanamide
CID 67094553
3-[[3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]-6-[2-(3-methylphenyl)phenyl]hexanoic acid
CID 18319193
(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-[4-(trifluoromethoxy)phenyl]pentanoic acid
CID 58487973

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-(3-methyl-4-phenylphenyl)pentanoyl]amino]-3,3-dimethyl-N-(1-pyridin-4-ylethyl)butanamide?
The IUPAC name of 2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-(3-methyl-4-phenylphenyl)pentanoyl]amino]-3,3-dimethyl-N-(1-pyridin-4-ylethyl)butanamide (CID 22950045) is 2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-(3-methyl-4-phenylphenyl)pentanoyl]amino]-3,3-dimethyl-N-(1-pyridin-4-ylethyl)butanamide.
What is the SMILES notation for 2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-(3-methyl-4-phenylphenyl)pentanoyl]amino]-3,3-dimethyl-N-(1-pyridin-4-ylethyl)butanamide?
The canonical SMILES for 2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-(3-methyl-4-phenylphenyl)pentanoyl]amino]-3,3-dimethyl-N-(1-pyridin-4-ylethyl)butanamide is Cc1cc(CCCC(C(=O)NC(C(=O)NC(C)c2ccncc2)C(C)(C)C)C2OC(C)(C)OC2=O)ccc1-c1ccccc1.
What is the InChIKey of 2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-(3-methyl-4-phenylphenyl)pentanoyl]amino]-3,3-dimethyl-N-(1-pyridin-4-ylethyl)butanamide?
The InChIKey is ZKMMRACXGPWOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3O5/c1-23-22-25(16-17-28(23)27-13-9-8-10-14-27)12-11-15-29(30-34(42)44-36(6,7)43-30)32(40)39-31(35(3,4)5)33(41)38-24(2)26-18-20-37-21-19-26/h8-10,13-14,16-22,24,29-31H,11-12,15H2,1-7H3,(H,38,41)(H,39,40).
What are the key properties of 2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-(3-methyl-4-phenylphenyl)pentanoyl]amino]-3,3-dimethyl-N-(1-pyridin-4-ylethyl)butanamide?
2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-(3-methyl-4-phenylphenyl)pentanoyl]amino]-3,3-dimethyl-N-(1-pyridin-4-ylethyl)butanamide has a molecular weight of 599.77 g/mol, XLogP of 6.08, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-(3-methyl-4-phenylphenyl)pentanoyl]amino]-3,3-dimethyl-N-(1-pyridin-4-ylethyl)butanamide is sourced from PubChem (CID 22950045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).