N-[(2-chlorophenyl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

C33H38ClN3O5S — CID 58805301

IUPACN-[(2-chlorophenyl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
SMILESCc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)C1C(=O)NCc1ccccc1Cl
InChIInChI=1S/C33H38ClN3O5S/c1-21-11-10-12-22(2)29(21)42-19-27(38)36-26(17-23-13-6-5-7-14-23)28(39)32(41)37-20-43-33(3,4)30(37)31(40)35-18-24-15-8-9-16-25(24)34/h5-16,26,28,30,39H,17-20H2,1-4H3,(H,35,40)(H,36,38)/t26-,28-,30?/m0/s1
InChIKeyCZWBPMHERUVEGK-HSEOLAPHSA-N
MW624.20 g/mol
LogP4.42
Rot. Bonds11

About N-[(2-chlorophenyl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

N-[(2-chlorophenyl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (PubChem CID 58805301) has the molecular formula C33H38ClN3O5S and a molecular weight of 624.20 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
PubChem CID58805301
Molecular FormulaC33H38ClN3O5S
Molecular Weight624.20 g/mol
Exact Mass623.22
IUPAC NameN-[(2-chlorophenyl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
SMILESCc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)C1C(=O)NCc1ccccc1Cl
InChIInChI=1S/C33H38ClN3O5S/c1-21-11-10-12-22(2)29(21)42-19-27(38)36-26(17-23-13-6-5-7-14-23)28(39)32(41)37-20-43-33(3,4)30(37)31(40)35-18-24-15-8-9-16-25(24)34/h5-16,26,28,30,39H,17-20H2,1-4H3,(H,35,40)(H,36,38)/t26-,28-,30?/m0/s1
InChIKeyCZWBPMHERUVEGK-HSEOLAPHSA-N
XLogP4.42
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.20
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2-chlorophenyl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide with MolForge

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Related Compounds

(4R)-N-[(3-amino-2-methylphenyl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 139771788
(4S)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-prop-2-ynyl-1,3-thiazolidine-4-carboxamide
CID 10280347
3-[3-[(2-chlorobenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 10370999
(4R)-3-[(2S,3S)-3-[[2-(2,6-dichlorophenoxy)acetyl]amino]-2-hydroxybutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 58805394
3-[(2S,3S)-2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 69423868
3-[3-[(2-chlorophenyl)carbamoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 21042589
(4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-naphthalen-1-yl-1,3-thiazolidine-4-carboxamide
CID 70995447
(4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2E,4Z)-5-methylhepta-2,4,6-trienyl]-1,3-thiazolidine-4-carboxamide
CID 89172142
(4R)-3-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(2-methoxyacetyl)amino]propanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 59968317
(4R)-3-[(2S,3S)-2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 514538
(4R)-3-[(2S,3S)-2-hydroxy-3-(pentanoylamino)-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 71209608
(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

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (CID 58805301) is N-[(2-chlorophenyl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)C1C(=O)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?
The InChIKey is CZWBPMHERUVEGK-HSEOLAPHSA-N. The full InChI is InChI=1S/C33H38ClN3O5S/c1-21-11-10-12-22(2)29(21)42-19-27(38)36-26(17-23-13-6-5-7-14-23)28(39)32(41)37-20-43-33(3,4)30(37)31(40)35-18-24-15-8-9-16-25(24)34/h5-16,26,28,30,39H,17-20H2,1-4H3,(H,35,40)(H,36,38)/t26-,28-,30?/m0/s1.
What are the key properties of N-[(2-chlorophenyl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?
N-[(2-chlorophenyl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 624.20 g/mol, XLogP of 4.42, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 58805301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).