(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

C37H46N2O6 — CID 59875762

IUPAC(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
SMILESCc1cc(CCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](CO)c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)OC2=O)ccc1-c1ccccc1
InChIInChI=1S/C37H46N2O6/c1-24-22-25(20-21-28(24)26-15-9-7-10-16-26)14-13-19-29(31-35(43)45-37(5,6)44-31)33(41)39-32(36(2,3)4)34(42)38-30(23-40)27-17-11-8-12-18-27/h7-12,15-18,20-22,29-32,40H,13-14,19,23H2,1-6H3,(H,38,42)(H,39,41)/t29-,30-,31+,32-/m1/s1
InChIKeyJOCGWARBAGYBPJ-FEFKUCBWSA-N
MW614.78 g/mol
LogP5.66
Rot. Bonds12

About (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

(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 (PubChem CID 59875762) has the molecular formula C37H46N2O6 and a molecular weight of 614.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59875762
Molecular FormulaC37H46N2O6
Molecular Weight614.78 g/mol
Exact Mass614.34
IUPAC Name(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
SMILESCc1cc(CCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](CO)c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)OC2=O)ccc1-c1ccccc1
InChIInChI=1S/C37H46N2O6/c1-24-22-25(20-21-28(24)26-15-9-7-10-16-26)14-13-19-29(31-35(43)45-37(5,6)44-31)33(41)39-32(36(2,3)4)34(42)38-30(23-40)27-17-11-8-12-18-27/h7-12,15-18,20-22,29-32,40H,13-14,19,23H2,1-6H3,(H,38,42)(H,39,41)/t29-,30-,31+,32-/m1/s1
InChIKeyJOCGWARBAGYBPJ-FEFKUCBWSA-N
XLogP5.66
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.78
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
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]pent-4-enoyl]amino]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide
CID 57042918
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
(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
(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
(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
(2R)-N-[(1R)-2-hydroxy-1-phenylethyl]-2-methyl-5-phenylpentanamide
CID 90025591
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
2-hydroxy-N-(2-hydroxy-1-phenylethyl)-5-phenylpentanamide
CID 129208132

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(CCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](CO)c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)OC2=O)ccc1-c1ccccc1.
What is the InChIKey of (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?
The InChIKey is JOCGWARBAGYBPJ-FEFKUCBWSA-N. The full InChI is InChI=1S/C37H46N2O6/c1-24-22-25(20-21-28(24)26-15-9-7-10-16-26)14-13-19-29(31-35(43)45-37(5,6)44-31)33(41)39-32(36(2,3)4)34(42)38-30(23-40)27-17-11-8-12-18-27/h7-12,15-18,20-22,29-32,40H,13-14,19,23H2,1-6H3,(H,38,42)(H,39,41)/t29-,30-,31+,32-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 614.78 g/mol, XLogP of 5.66, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59875762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).