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

C38H48N2O6 — CID 22950051

IUPAC2-[[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
SMILESCOc1cccc(-c2ccc(CCCC(C(=O)NC(C(=O)NC(C)c3ccccc3)C(C)(C)C)C3OC(C)(C)OC3=O)cc2C)c1
InChIInChI=1S/C38H48N2O6/c1-24-22-26(20-21-30(24)28-17-13-18-29(23-28)44-8)14-12-19-31(32-36(43)46-38(6,7)45-32)34(41)40-33(37(3,4)5)35(42)39-25(2)27-15-10-9-11-16-27/h9-11,13,15-18,20-23,25,31-33H,12,14,19H2,1-8H3,(H,39,42)(H,40,41)
InChIKeyULHFYRKIIRCWQS-UHFFFAOYSA-N
MW628.81 g/mol
LogP6.70
Rot. Bonds12

About 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

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 (PubChem CID 22950051) has the molecular formula C38H48N2O6 and a molecular weight of 628.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID22950051
Molecular FormulaC38H48N2O6
Molecular Weight628.81 g/mol
Exact Mass628.35
IUPAC Name2-[[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
SMILESCOc1cccc(-c2ccc(CCCC(C(=O)NC(C(=O)NC(C)c3ccccc3)C(C)(C)C)C3OC(C)(C)OC3=O)cc2C)c1
InChIInChI=1S/C38H48N2O6/c1-24-22-26(20-21-30(24)28-17-13-18-29(23-28)44-8)14-12-19-31(32-36(43)46-38(6,7)45-32)34(41)40-33(37(3,4)5)35(42)39-25(2)27-15-10-9-11-16-27/h9-11,13,15-18,20-23,25,31-33H,12,14,19H2,1-8H3,(H,39,42)(H,40,41)
InChIKeyULHFYRKIIRCWQS-UHFFFAOYSA-N
XLogP6.70
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.81
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
(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
(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
(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
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
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
3-[[3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]-6-[2-(3-methylphenyl)phenyl]hexanoic acid
CID 18319193
(3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoic acid
CID 59875794
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(-c2ccc(CCCC(C(=O)NC(C(=O)NC(C)c3ccccc3)C(C)(C)C)C3OC(C)(C)OC3=O)cc2C)c1.
What is the InChIKey of 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?
The InChIKey is ULHFYRKIIRCWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N2O6/c1-24-22-26(20-21-30(24)28-17-13-18-29(23-28)44-8)14-12-19-31(32-36(43)46-38(6,7)45-32)34(41)40-33(37(3,4)5)35(42)39-25(2)27-15-10-9-11-16-27/h9-11,13,15-18,20-23,25,31-33H,12,14,19H2,1-8H3,(H,39,42)(H,40,41).
What are the key properties of 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?
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 has a molecular weight of 628.81 g/mol, XLogP of 6.70, 12 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-[4-(3-methoxyphenyl)-3-methylphenyl]pentanoyl]amino]-3,3-dimethyl-N-(1-phenylethyl)butanamide is sourced from PubChem (CID 22950051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).