(4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(propan-2-ylcarbamoylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

C28H38N4O4S — CID 514783

IUPAC(4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(propan-2-ylcarbamoylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
SMILESCc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)NC(C)C)CSC1(C)C
InChIInChI=1S/C28H38N4O4S/c1-18(2)30-27(36)31-22(15-20-12-7-6-8-13-20)23(33)26(35)32-17-37-28(4,5)24(32)25(34)29-16-21-14-10-9-11-19(21)3/h6-14,18,22-24,33H,15-17H2,1-5H3,(H,29,34)(H2,30,31,36)/t22-,23-,24+/m0/s1
InChIKeyPFLZDKNNYCCCGR-KMDXXIMOSA-N
MW526.70 g/mol
LogP2.97
Rot. Bonds9

About (4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(propan-2-ylcarbamoylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

(4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(propan-2-ylcarbamoylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 514783) has the molecular formula C28H38N4O4S and a molecular weight of 526.70 g/mol. Its IUPAC name is (4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(propan-2-ylcarbamoylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(propan-2-ylcarbamoylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
PubChem CID514783
Molecular FormulaC28H38N4O4S
Molecular Weight526.70 g/mol
Exact Mass526.26
IUPAC Name(4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(propan-2-ylcarbamoylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
SMILESCc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)NC(C)C)CSC1(C)C
InChIInChI=1S/C28H38N4O4S/c1-18(2)30-27(36)31-22(15-20-12-7-6-8-13-20)23(33)26(35)32-17-37-28(4,5)24(32)25(34)29-16-21-14-10-9-11-19(21)3/h6-14,18,22-24,33H,15-17H2,1-5H3,(H,29,34)(H2,30,31,36)/t22-,23-,24+/m0/s1
InChIKeyPFLZDKNNYCCCGR-KMDXXIMOSA-N
XLogP2.97
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.70
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(propan-2-ylcarbamoylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(propan-2-ylcarbamoylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (CID 514783) is (4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(propan-2-ylcarbamoylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(propan-2-ylcarbamoylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(propan-2-ylcarbamoylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)NC(C)C)CSC1(C)C.
What is the InChIKey of (4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(propan-2-ylcarbamoylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is PFLZDKNNYCCCGR-KMDXXIMOSA-N. The full InChI is InChI=1S/C28H38N4O4S/c1-18(2)30-27(36)31-22(15-20-12-7-6-8-13-20)23(33)26(35)32-17-37-28(4,5)24(32)25(34)29-16-21-14-10-9-11-19(21)3/h6-14,18,22-24,33H,15-17H2,1-5H3,(H,29,34)(H2,30,31,36)/t22-,23-,24+/m0/s1.
What are the key properties of (4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(propan-2-ylcarbamoylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
(4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(propan-2-ylcarbamoylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 526.70 g/mol, XLogP of 2.97, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(propan-2-ylcarbamoylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 514783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).