(3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-3-hydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide

C27H31N3O3S — CID 70330115

IUPAC(3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-3-hydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
SMILESCc1cccc(C)c1Cc1csc(CNC(=O)C[C@@H](O)C(=O)N2CCCC2c2ccccc2)n1
InChIInChI=1S/C27H31N3O3S/c1-18-8-6-9-19(2)22(18)14-21-17-34-26(29-21)16-28-25(32)15-24(31)27(33)30-13-7-12-23(30)20-10-4-3-5-11-20/h3-6,8-11,17,23-24,31H,7,12-16H2,1-2H3,(H,28,32)/t23?,24-/m1/s1
InChIKeyORLMJTBYUSLVMK-XMMISQBUSA-N
MW477.63 g/mol
LogP4.08
Rot. Bonds8

About (3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-3-hydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide

(3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-3-hydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide (PubChem CID 70330115) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is (3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-3-hydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide.

Molecular Properties

Compound Name(3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-3-hydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
PubChem CID70330115
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Name(3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-3-hydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
SMILESCc1cccc(C)c1Cc1csc(CNC(=O)C[C@@H](O)C(=O)N2CCCC2c2ccccc2)n1
InChIInChI=1S/C27H31N3O3S/c1-18-8-6-9-19(2)22(18)14-21-17-34-26(29-21)16-28-25(32)15-24(31)27(33)30-13-7-12-23(30)20-10-4-3-5-11-20/h3-6,8-11,17,23-24,31H,7,12-16H2,1-2H3,(H,28,32)/t23?,24-/m1/s1
InChIKeyORLMJTBYUSLVMK-XMMISQBUSA-N
XLogP4.08
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-N-(2-(4-benzylthiazol-2-yl)ethyl)-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
CID 46229838
(2R,3R)-N-((4-benzylthiazol-2-yl)methyl)-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
CID 46229872
Didmolamide B
CID 10257132
Banyascyclamide C
CID 101220587
(4R,11S,14S,17R)-11-benzyl-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone
CID 163057091
(11S,14S)-11-benzyl-14-(1-hydroxyethyl)-4,17-dimethyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone
CID 21776921
1-(4-Hydroxy-2-phenylpyrrolidin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)propan-1-one
CID 136547893
(2S)-N-[(2S)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 11533373
(2S)-N-[(2S,3R)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 11684489
(2R,3R)-N-[[4-[(5-fluoro-2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
CID 57984159
[(2R,3R)-3-acetyloxy-1-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methylamino]-4-[2-(3-fluorophenyl)pyrrolidin-1-yl]-1,4-dioxobutan-2-yl] acetate
CID 57984292
(2R,3R)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[4-[(2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide
CID 57984397

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-3-hydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide?
The IUPAC name of (3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-3-hydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide (CID 70330115) is (3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-3-hydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide.
What is the SMILES notation for (3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-3-hydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide?
The canonical SMILES for (3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-3-hydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide is Cc1cccc(C)c1Cc1csc(CNC(=O)C[C@@H](O)C(=O)N2CCCC2c2ccccc2)n1.
What is the InChIKey of (3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-3-hydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide?
The InChIKey is ORLMJTBYUSLVMK-XMMISQBUSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-18-8-6-9-19(2)22(18)14-21-17-34-26(29-21)16-28-25(32)15-24(31)27(33)30-13-7-12-23(30)20-10-4-3-5-11-20/h3-6,8-11,17,23-24,31H,7,12-16H2,1-2H3,(H,28,32)/t23?,24-/m1/s1.
What are the key properties of (3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-3-hydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide?
(3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-3-hydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide has a molecular weight of 477.63 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[4-[(2,6-dimethylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-3-hydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide is sourced from PubChem (CID 70330115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).