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

C34H42N4O4S — CID 58682057

IUPAC(4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-[(2-propylphenyl)carbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
SMILESCCCc1ccccc1NC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C
InChIInChI=1S/C34H42N4O4S/c1-5-13-25-17-11-12-19-27(25)36-33(42)37-28(20-24-15-7-6-8-16-24)29(39)32(41)38-22-43-34(3,4)30(38)31(40)35-21-26-18-10-9-14-23(26)2/h6-12,14-19,28-30,39H,5,13,20-22H2,1-4H3,(H,35,40)(H2,36,37,42)/t28-,29-,30+/m0/s1
InChIKeyKHEXDTDVGBVTSY-OIFRRMEBSA-N
MW602.80 g/mol
LogP5.04
Rot. Bonds11

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

(4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-[(2-propylphenyl)carbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 58682057) has the molecular formula C34H42N4O4S and a molecular weight of 602.80 g/mol. Its IUPAC name is (4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-[(2-propylphenyl)carbamoylamino]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-[(2-propylphenyl)carbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
PubChem CID58682057
Molecular FormulaC34H42N4O4S
Molecular Weight602.80 g/mol
Exact Mass602.29
IUPAC Name(4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-[(2-propylphenyl)carbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
SMILESCCCc1ccccc1NC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C
InChIInChI=1S/C34H42N4O4S/c1-5-13-25-17-11-12-19-27(25)36-33(42)37-28(20-24-15-7-6-8-16-24)29(39)32(41)38-22-43-34(3,4)30(38)31(40)35-21-26-18-10-9-14-23(26)2/h6-12,14-19,28-30,39H,5,13,20-22H2,1-4H3,(H,35,40)(H2,36,37,42)/t28-,29-,30+/m0/s1
InChIKeyKHEXDTDVGBVTSY-OIFRRMEBSA-N
XLogP5.04
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.80
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-[(2-propylphenyl)carbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-[(2-propylphenyl)carbamoylamino]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-[(2-propylphenyl)carbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (CID 58682057) is (4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-[(2-propylphenyl)carbamoylamino]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-[(2-propylphenyl)carbamoylamino]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-[(2-propylphenyl)carbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is CCCc1ccccc1NC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C.
What is the InChIKey of (4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-[(2-propylphenyl)carbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is KHEXDTDVGBVTSY-OIFRRMEBSA-N. The full InChI is InChI=1S/C34H42N4O4S/c1-5-13-25-17-11-12-19-27(25)36-33(42)37-28(20-24-15-7-6-8-16-24)29(39)32(41)38-22-43-34(3,4)30(38)31(40)35-21-26-18-10-9-14-23(26)2/h6-12,14-19,28-30,39H,5,13,20-22H2,1-4H3,(H,35,40)(H2,36,37,42)/t28-,29-,30+/m0/s1.
What are the key properties of (4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-[(2-propylphenyl)carbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
(4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-[(2-propylphenyl)carbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 602.80 g/mol, XLogP of 5.04, 11 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-[(2-propylphenyl)carbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 58682057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).