(4R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-3-(2-hydroxy-2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide

C26H39N3O4S2 — CID 87737025

IUPAC(4R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-3-(2-hydroxy-2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide
SMILESCOc1ccc(CNC(=S)[C@@H](CCC2CCCCC2)NC(=O)[C@@H]2CSCN2C(=O)C(C)(C)O)cc1
InChIInChI=1S/C26H39N3O4S2/c1-26(2,32)25(31)29-17-35-16-22(29)23(30)28-21(14-11-18-7-5-4-6-8-18)24(34)27-15-19-9-12-20(33-3)13-10-19/h9-10,12-13,18,21-22,32H,4-8,11,14-17H2,1-3H3,(H,27,34)(H,28,30)/t21-,22+/m1/s1
InChIKeyRDUGWWGXJRHFFH-YADHBBJMSA-N
MW521.75 g/mol
LogP3.63
Rot. Bonds10

About (4R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-3-(2-hydroxy-2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide

(4R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-3-(2-hydroxy-2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 87737025) has the molecular formula C26H39N3O4S2 and a molecular weight of 521.75 g/mol. Its IUPAC name is (4R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-3-(2-hydroxy-2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-3-(2-hydroxy-2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide
PubChem CID87737025
Molecular FormulaC26H39N3O4S2
Molecular Weight521.75 g/mol
Exact Mass521.24
IUPAC Name(4R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-3-(2-hydroxy-2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide
SMILESCOc1ccc(CNC(=S)[C@@H](CCC2CCCCC2)NC(=O)[C@@H]2CSCN2C(=O)C(C)(C)O)cc1
InChIInChI=1S/C26H39N3O4S2/c1-26(2,32)25(31)29-17-35-16-22(29)23(30)28-21(14-11-18-7-5-4-6-8-18)24(34)27-15-19-9-12-20(33-3)13-10-19/h9-10,12-13,18,21-22,32H,4-8,11,14-17H2,1-3H3,(H,27,34)(H,28,30)/t21-,22+/m1/s1
InChIKeyRDUGWWGXJRHFFH-YADHBBJMSA-N
XLogP3.63
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.75
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-3-(2-hydroxy-2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-3-(2-hydroxy-2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide (CID 87737025) is (4R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-3-(2-hydroxy-2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-3-(2-hydroxy-2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-3-(2-hydroxy-2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide is COc1ccc(CNC(=S)[C@@H](CCC2CCCCC2)NC(=O)[C@@H]2CSCN2C(=O)C(C)(C)O)cc1.
What is the InChIKey of (4R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-3-(2-hydroxy-2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is RDUGWWGXJRHFFH-YADHBBJMSA-N. The full InChI is InChI=1S/C26H39N3O4S2/c1-26(2,32)25(31)29-17-35-16-22(29)23(30)28-21(14-11-18-7-5-4-6-8-18)24(34)27-15-19-9-12-20(33-3)13-10-19/h9-10,12-13,18,21-22,32H,4-8,11,14-17H2,1-3H3,(H,27,34)(H,28,30)/t21-,22+/m1/s1.
What are the key properties of (4R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-3-(2-hydroxy-2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide?
(4R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-3-(2-hydroxy-2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 521.75 g/mol, XLogP of 3.63, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-3-(2-hydroxy-2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 87737025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).