2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-[2-(3-methylphenyl)phenyl]pentanoyl]amino]-N-(2-methoxy-1-phenylethyl)-3,3-dimethylbutanamide

C38H48N2O6 — CID 18319179

IUPAC2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-[2-(3-methylphenyl)phenyl]pentanoyl]amino]-N-(2-methoxy-1-phenylethyl)-3,3-dimethylbutanamide
SMILESCOCC(NC(=O)C(NC(=O)C(CCCc1ccccc1-c1cccc(C)c1)C1OC(C)(C)OC1=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C38H48N2O6/c1-25-15-13-20-28(23-25)29-21-12-11-16-26(29)19-14-22-30(32-36(43)46-38(5,6)45-32)34(41)40-33(37(2,3)4)35(42)39-31(24-44-7)27-17-9-8-10-18-27/h8-13,15-18,20-21,23,30-33H,14,19,22,24H2,1-7H3,(H,39,42)(H,40,41)
InChIKeyZUKVVKZWFDBRFE-UHFFFAOYSA-N
MW628.81 g/mol
LogP6.31
Rot. Bonds13

About 2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-[2-(3-methylphenyl)phenyl]pentanoyl]amino]-N-(2-methoxy-1-phenylethyl)-3,3-dimethylbutanamide

2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-[2-(3-methylphenyl)phenyl]pentanoyl]amino]-N-(2-methoxy-1-phenylethyl)-3,3-dimethylbutanamide (PubChem CID 18319179) 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-[2-(3-methylphenyl)phenyl]pentanoyl]amino]-N-(2-methoxy-1-phenylethyl)-3,3-dimethylbutanamide.

Molecular Properties

Compound Name2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-[2-(3-methylphenyl)phenyl]pentanoyl]amino]-N-(2-methoxy-1-phenylethyl)-3,3-dimethylbutanamide
PubChem CID18319179
Molecular FormulaC38H48N2O6
Molecular Weight628.81 g/mol
Exact Mass628.35
IUPAC Name2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-[2-(3-methylphenyl)phenyl]pentanoyl]amino]-N-(2-methoxy-1-phenylethyl)-3,3-dimethylbutanamide
SMILESCOCC(NC(=O)C(NC(=O)C(CCCc1ccccc1-c1cccc(C)c1)C1OC(C)(C)OC1=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C38H48N2O6/c1-25-15-13-20-28(23-25)29-21-12-11-16-26(29)19-14-22-30(32-36(43)46-38(5,6)45-32)34(41)40-33(37(2,3)4)35(42)39-31(24-44-7)27-17-9-8-10-18-27/h8-13,15-18,20-21,23,30-33H,14,19,22,24H2,1-7H3,(H,39,42)(H,40,41)
InChIKeyZUKVVKZWFDBRFE-UHFFFAOYSA-N
XLogP6.31
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.81
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-[2-(3-methylphenyl)phenyl]pentanoyl]amino]-N-(2-methoxy-1-phenylethyl)-3,3-dimethylbutanamide with MolForge

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Related Compounds

(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
3-[[3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]-6-[2-(3-methylphenyl)phenyl]hexanoic acid
CID 18319193
(2-methoxy-1-phenylethyl)carbamic acid
CID 69063915
(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
(3-methoxy-1-phenylpropyl)carbamic acid
CID 67224649
tert-butyl (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate;(3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoic acid
CID 158556905
tert-butyl (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate
CID 59875732
1-methyl-3-(2-pentylphenyl)benzene
CID 54116278
3-[2-(3-methylphenyl)phenyl]propanamide
CID 155236567
2-methoxy-N-[(1R)-1-(3-methylphenyl)ethyl]-1-phenylethanamine
CID 103464451
tert-butyl 3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]carbamoyl]-6-phenylhexanoate
CID 100918820

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-[2-(3-methylphenyl)phenyl]pentanoyl]amino]-N-(2-methoxy-1-phenylethyl)-3,3-dimethylbutanamide?
The IUPAC name of 2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-[2-(3-methylphenyl)phenyl]pentanoyl]amino]-N-(2-methoxy-1-phenylethyl)-3,3-dimethylbutanamide (CID 18319179) is 2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-[2-(3-methylphenyl)phenyl]pentanoyl]amino]-N-(2-methoxy-1-phenylethyl)-3,3-dimethylbutanamide.
What is the SMILES notation for 2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-[2-(3-methylphenyl)phenyl]pentanoyl]amino]-N-(2-methoxy-1-phenylethyl)-3,3-dimethylbutanamide?
The canonical SMILES for 2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-[2-(3-methylphenyl)phenyl]pentanoyl]amino]-N-(2-methoxy-1-phenylethyl)-3,3-dimethylbutanamide is COCC(NC(=O)C(NC(=O)C(CCCc1ccccc1-c1cccc(C)c1)C1OC(C)(C)OC1=O)C(C)(C)C)c1ccccc1.
What is the InChIKey of 2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-[2-(3-methylphenyl)phenyl]pentanoyl]amino]-N-(2-methoxy-1-phenylethyl)-3,3-dimethylbutanamide?
The InChIKey is ZUKVVKZWFDBRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N2O6/c1-25-15-13-20-28(23-25)29-21-12-11-16-26(29)19-14-22-30(32-36(43)46-38(5,6)45-32)34(41)40-33(37(2,3)4)35(42)39-31(24-44-7)27-17-9-8-10-18-27/h8-13,15-18,20-21,23,30-33H,14,19,22,24H2,1-7H3,(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-[2-(3-methylphenyl)phenyl]pentanoyl]amino]-N-(2-methoxy-1-phenylethyl)-3,3-dimethylbutanamide?
2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-[2-(3-methylphenyl)phenyl]pentanoyl]amino]-N-(2-methoxy-1-phenylethyl)-3,3-dimethylbutanamide has a molecular weight of 628.81 g/mol, XLogP of 6.31, 13 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-[2-(3-methylphenyl)phenyl]pentanoyl]amino]-N-(2-methoxy-1-phenylethyl)-3,3-dimethylbutanamide is sourced from PubChem (CID 18319179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).