(4R)-3-[2-hydroxy-3-(2-methylbutanoylamino)-4-phenylbutyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

C29H41N3O3S — CID 58682075

IUPAC(4R)-3-[2-hydroxy-3-(2-methylbutanoylamino)-4-phenylbutyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
SMILESCCC(C)C(=O)NC(Cc1ccccc1)C(O)CN1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C
InChIInChI=1S/C29H41N3O3S/c1-6-20(2)27(34)31-24(16-22-13-8-7-9-14-22)25(33)18-32-19-36-29(4,5)26(32)28(35)30-17-23-15-11-10-12-21(23)3/h7-15,20,24-26,33H,6,16-19H2,1-5H3,(H,30,35)(H,31,34)/t20?,24?,25?,26-/m1/s1
InChIKeyPHBPBZKCVJOUFC-NNVZXULESA-N
MW511.73 g/mol
LogP3.90
Rot. Bonds11

About (4R)-3-[2-hydroxy-3-(2-methylbutanoylamino)-4-phenylbutyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

(4R)-3-[2-hydroxy-3-(2-methylbutanoylamino)-4-phenylbutyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 58682075) has the molecular formula C29H41N3O3S and a molecular weight of 511.73 g/mol. Its IUPAC name is (4R)-3-[2-hydroxy-3-(2-methylbutanoylamino)-4-phenylbutyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-3-[2-hydroxy-3-(2-methylbutanoylamino)-4-phenylbutyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
PubChem CID58682075
Molecular FormulaC29H41N3O3S
Molecular Weight511.73 g/mol
Exact Mass511.29
IUPAC Name(4R)-3-[2-hydroxy-3-(2-methylbutanoylamino)-4-phenylbutyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
SMILESCCC(C)C(=O)NC(Cc1ccccc1)C(O)CN1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C
InChIInChI=1S/C29H41N3O3S/c1-6-20(2)27(34)31-24(16-22-13-8-7-9-14-22)25(33)18-32-19-36-29(4,5)26(32)28(35)30-17-23-15-11-10-12-21(23)3/h7-15,20,24-26,33H,6,16-19H2,1-5H3,(H,30,35)(H,31,34)/t20?,24?,25?,26-/m1/s1
InChIKeyPHBPBZKCVJOUFC-NNVZXULESA-N
XLogP3.90
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.73
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-3-[(2S,3S)-2-hydroxy-3-(2-methylbutanoylamino)-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 10230016
3-[(2S)-2-hydroxy-3-(2-methylpentanoylamino)-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 58682373
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
ethyl N-[(2S)-1-[[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 59968318
(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
(4R)-3-[(2S,3S)-3-[[(2R)-2-acetamido-4-phenylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 24866110
(4R)-3-[(2S,3S)-2-hydroxy-3-(pentanoylamino)-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 71209608
3-[2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 21042507
(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
(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
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-(benzoylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 58682246

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-hydroxy-3-(2-methylbutanoylamino)-4-phenylbutyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-3-[2-hydroxy-3-(2-methylbutanoylamino)-4-phenylbutyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (CID 58682075) is (4R)-3-[2-hydroxy-3-(2-methylbutanoylamino)-4-phenylbutyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-3-[2-hydroxy-3-(2-methylbutanoylamino)-4-phenylbutyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-3-[2-hydroxy-3-(2-methylbutanoylamino)-4-phenylbutyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is CCC(C)C(=O)NC(Cc1ccccc1)C(O)CN1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C.
What is the InChIKey of (4R)-3-[2-hydroxy-3-(2-methylbutanoylamino)-4-phenylbutyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is PHBPBZKCVJOUFC-NNVZXULESA-N. The full InChI is InChI=1S/C29H41N3O3S/c1-6-20(2)27(34)31-24(16-22-13-8-7-9-14-22)25(33)18-32-19-36-29(4,5)26(32)28(35)30-17-23-15-11-10-12-21(23)3/h7-15,20,24-26,33H,6,16-19H2,1-5H3,(H,30,35)(H,31,34)/t20?,24?,25?,26-/m1/s1.
What are the key properties of (4R)-3-[2-hydroxy-3-(2-methylbutanoylamino)-4-phenylbutyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
(4R)-3-[2-hydroxy-3-(2-methylbutanoylamino)-4-phenylbutyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 511.73 g/mol, XLogP of 3.90, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-hydroxy-3-(2-methylbutanoylamino)-4-phenylbutyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 58682075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).