3-[(3R,4R)-3-benzyl-4-hydroxy-4-[3-[(3-methoxyphenyl)methyl]cyclopentyl]butanoyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide

C37H42N2O4S — CID 58387516

IUPAC3-[(3R,4R)-3-benzyl-4-hydroxy-4-[3-[(3-methoxyphenyl)methyl]cyclopentyl]butanoyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
SMILESCOc1cccc(CC2CCC([C@@H](O)[C@@H](CC(=O)c3cccc(C(=O)N(C)Cc4csc(C)n4)c3)Cc3ccccc3)C2)c1
InChIInChI=1S/C37H42N2O4S/c1-25-38-33(24-44-25)23-39(2)37(42)31-13-8-12-29(21-31)35(40)22-32(18-26-9-5-4-6-10-26)36(41)30-16-15-28(19-30)17-27-11-7-14-34(20-27)43-3/h4-14,20-21,24,28,30,32,36,41H,15-19,22-23H2,1-3H3/t28?,30?,32-,36-/m1/s1
InChIKeySESFFNKKRQSJQR-MDWMLZLRSA-N
MW610.82 g/mol
LogP7.18
Rot. Bonds13

About 3-[(3R,4R)-3-benzyl-4-hydroxy-4-[3-[(3-methoxyphenyl)methyl]cyclopentyl]butanoyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide

3-[(3R,4R)-3-benzyl-4-hydroxy-4-[3-[(3-methoxyphenyl)methyl]cyclopentyl]butanoyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide (PubChem CID 58387516) has the molecular formula C37H42N2O4S and a molecular weight of 610.82 g/mol. Its IUPAC name is 3-[(3R,4R)-3-benzyl-4-hydroxy-4-[3-[(3-methoxyphenyl)methyl]cyclopentyl]butanoyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[(3R,4R)-3-benzyl-4-hydroxy-4-[3-[(3-methoxyphenyl)methyl]cyclopentyl]butanoyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
PubChem CID58387516
Molecular FormulaC37H42N2O4S
Molecular Weight610.82 g/mol
Exact Mass610.29
IUPAC Name3-[(3R,4R)-3-benzyl-4-hydroxy-4-[3-[(3-methoxyphenyl)methyl]cyclopentyl]butanoyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
SMILESCOc1cccc(CC2CCC([C@@H](O)[C@@H](CC(=O)c3cccc(C(=O)N(C)Cc4csc(C)n4)c3)Cc3ccccc3)C2)c1
InChIInChI=1S/C37H42N2O4S/c1-25-38-33(24-44-25)23-39(2)37(42)31-13-8-12-29(21-31)35(40)22-32(18-26-9-5-4-6-10-26)36(41)30-16-15-28(19-30)17-27-11-7-14-34(20-27)43-3/h4-14,20-21,24,28,30,32,36,41H,15-19,22-23H2,1-3H3/t28?,30?,32-,36-/m1/s1
InChIKeySESFFNKKRQSJQR-MDWMLZLRSA-N
XLogP7.18
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.82
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 147868723
3-[(3R,4R)-3-benzyl-4-hydroxy-7-[3-(trifluoromethoxy)phenyl]heptanoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
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CID 110718140
3-methoxy-N-[(3-methoxyphenyl)methyl]-N-methylbenzamide
CID 22070414
1-N-[3-hydroxy-4-[(3-methoxyphenyl)methyl-methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59570208
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CID 47451144
4-[(dimethylamino)methyl]-N,N-bis[(3-methoxyphenyl)methyl]-1,3-thiazol-2-amine
CID 167465546
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N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3-benzyl-4-hydroxy-4-[3-[(3-methoxyphenyl)methyl]cyclopentyl]butanoyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide?
The IUPAC name of 3-[(3R,4R)-3-benzyl-4-hydroxy-4-[3-[(3-methoxyphenyl)methyl]cyclopentyl]butanoyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide (CID 58387516) is 3-[(3R,4R)-3-benzyl-4-hydroxy-4-[3-[(3-methoxyphenyl)methyl]cyclopentyl]butanoyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide.
What is the SMILES notation for 3-[(3R,4R)-3-benzyl-4-hydroxy-4-[3-[(3-methoxyphenyl)methyl]cyclopentyl]butanoyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide?
The canonical SMILES for 3-[(3R,4R)-3-benzyl-4-hydroxy-4-[3-[(3-methoxyphenyl)methyl]cyclopentyl]butanoyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide is COc1cccc(CC2CCC([C@@H](O)[C@@H](CC(=O)c3cccc(C(=O)N(C)Cc4csc(C)n4)c3)Cc3ccccc3)C2)c1.
What is the InChIKey of 3-[(3R,4R)-3-benzyl-4-hydroxy-4-[3-[(3-methoxyphenyl)methyl]cyclopentyl]butanoyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide?
The InChIKey is SESFFNKKRQSJQR-MDWMLZLRSA-N. The full InChI is InChI=1S/C37H42N2O4S/c1-25-38-33(24-44-25)23-39(2)37(42)31-13-8-12-29(21-31)35(40)22-32(18-26-9-5-4-6-10-26)36(41)30-16-15-28(19-30)17-27-11-7-14-34(20-27)43-3/h4-14,20-21,24,28,30,32,36,41H,15-19,22-23H2,1-3H3/t28?,30?,32-,36-/m1/s1.
What are the key properties of 3-[(3R,4R)-3-benzyl-4-hydroxy-4-[3-[(3-methoxyphenyl)methyl]cyclopentyl]butanoyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide?
3-[(3R,4R)-3-benzyl-4-hydroxy-4-[3-[(3-methoxyphenyl)methyl]cyclopentyl]butanoyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide has a molecular weight of 610.82 g/mol, XLogP of 7.18, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-3-benzyl-4-hydroxy-4-[3-[(3-methoxyphenyl)methyl]cyclopentyl]butanoyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide is sourced from PubChem (CID 58387516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).