(3R)-4-(2-cyclohexylpyrrolidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-N-[[4-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide

C27H37N3O4S — CID 143478689

IUPAC(3R)-4-(2-cyclohexylpyrrolidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-N-[[4-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide
SMILESCc1cccc(Cc2csc(CNC(=O)C(CO)[C@@H](O)C(=O)N3CCCC3C3CCCCC3)n2)c1
InChIInChI=1S/C27H37N3O4S/c1-18-7-5-8-19(13-18)14-21-17-35-24(29-21)15-28-26(33)22(16-31)25(32)27(34)30-12-6-11-23(30)20-9-3-2-4-10-20/h5,7-8,13,17,20,22-23,25,31-32H,2-4,6,9-12,14-16H2,1H3,(H,28,33)/t22?,23?,25-/m1/s1
InChIKeyFZXYGLQQZNTHLG-OOEPIQFGSA-N
MW499.68 g/mol
LogP3.20
Rot. Bonds9

About (3R)-4-(2-cyclohexylpyrrolidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-N-[[4-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide

(3R)-4-(2-cyclohexylpyrrolidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-N-[[4-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide (PubChem CID 143478689) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is (3R)-4-(2-cyclohexylpyrrolidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-N-[[4-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide.

Molecular Properties

Compound Name(3R)-4-(2-cyclohexylpyrrolidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-N-[[4-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide
PubChem CID143478689
Molecular FormulaC27H37N3O4S
Molecular Weight499.68 g/mol
Exact Mass499.25
IUPAC Name(3R)-4-(2-cyclohexylpyrrolidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-N-[[4-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide
SMILESCc1cccc(Cc2csc(CNC(=O)C(CO)[C@@H](O)C(=O)N3CCCC3C3CCCCC3)n2)c1
InChIInChI=1S/C27H37N3O4S/c1-18-7-5-8-19(13-18)14-21-17-35-24(29-21)15-28-26(33)22(16-31)25(32)27(34)30-12-6-11-23(30)20-9-3-2-4-10-20/h5,7-8,13,17,20,22-23,25,31-32H,2-4,6,9-12,14-16H2,1H3,(H,28,33)/t22?,23?,25-/m1/s1
InChIKeyFZXYGLQQZNTHLG-OOEPIQFGSA-N
XLogP3.20
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(2-cyclohexylpyrrolidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-N-[[4-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide?
The IUPAC name of (3R)-4-(2-cyclohexylpyrrolidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-N-[[4-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide (CID 143478689) is (3R)-4-(2-cyclohexylpyrrolidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-N-[[4-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide.
What is the SMILES notation for (3R)-4-(2-cyclohexylpyrrolidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-N-[[4-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide?
The canonical SMILES for (3R)-4-(2-cyclohexylpyrrolidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-N-[[4-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide is Cc1cccc(Cc2csc(CNC(=O)C(CO)[C@@H](O)C(=O)N3CCCC3C3CCCCC3)n2)c1.
What is the InChIKey of (3R)-4-(2-cyclohexylpyrrolidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-N-[[4-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide?
The InChIKey is FZXYGLQQZNTHLG-OOEPIQFGSA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-18-7-5-8-19(13-18)14-21-17-35-24(29-21)15-28-26(33)22(16-31)25(32)27(34)30-12-6-11-23(30)20-9-3-2-4-10-20/h5,7-8,13,17,20,22-23,25,31-32H,2-4,6,9-12,14-16H2,1H3,(H,28,33)/t22?,23?,25-/m1/s1.
What are the key properties of (3R)-4-(2-cyclohexylpyrrolidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-N-[[4-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide?
(3R)-4-(2-cyclohexylpyrrolidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-N-[[4-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide has a molecular weight of 499.68 g/mol, XLogP of 3.20, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(2-cyclohexylpyrrolidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-N-[[4-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide is sourced from PubChem (CID 143478689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).