N-cyclopropyl-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

C27H33N3O5S — CID 21043049

IUPACN-cyclopropyl-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
SMILESCc1c(O)cccc1C(=O)NC(Cc1ccccc1)C(O)C(=O)N1CSC(C)(C)C1C(=O)NC1CC1
InChIInChI=1S/C27H33N3O5S/c1-16-19(10-7-11-21(16)31)24(33)29-20(14-17-8-5-4-6-9-17)22(32)26(35)30-15-36-27(2,3)23(30)25(34)28-18-12-13-18/h4-11,18,20,22-23,31-32H,12-15H2,1-3H3,(H,28,34)(H,29,33)
InChIKeyVIABSFZCEDTSJG-UHFFFAOYSA-N
MW511.64 g/mol
LogP2.36
Rot. Bonds8

About N-cyclopropyl-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

N-cyclopropyl-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (PubChem CID 21043049) has the molecular formula C27H33N3O5S and a molecular weight of 511.64 g/mol. Its IUPAC name is N-cyclopropyl-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
PubChem CID21043049
Molecular FormulaC27H33N3O5S
Molecular Weight511.64 g/mol
Exact Mass511.21
IUPAC NameN-cyclopropyl-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
SMILESCc1c(O)cccc1C(=O)NC(Cc1ccccc1)C(O)C(=O)N1CSC(C)(C)C1C(=O)NC1CC1
InChIInChI=1S/C27H33N3O5S/c1-16-19(10-7-11-21(16)31)24(33)29-20(14-17-8-5-4-6-9-17)22(32)26(35)30-15-36-27(2,3)23(30)25(34)28-18-12-13-18/h4-11,18,20,22-23,31-32H,12-15H2,1-3H3,(H,28,34)(H,29,33)
InChIKeyVIABSFZCEDTSJG-UHFFFAOYSA-N
XLogP2.36
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.64
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(2-phenylethyl)-1,3-thiazolidine-4-carboxamide
CID 23396369
N-(cyanomethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 10164510
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 147204251
3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide
CID 10414956
N-[(3S)-4-[(4R)-5,5-dimethyl-4-[(N-methylanilino)carbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
CID 142195160
(4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(2-methylprop-2-enyl)-1,3-thiazolidine-4-carboxamide
CID 44597985
N-[(4-aminophenyl)methyl]-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 23396531
(4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(naphthalen-1-ylmethyl)-1,3-thiazolidine-4-carboxamide
CID 514468
(4S)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1,3-thiazolidine-4-carboxamide
CID 22211364
(4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(4-methyl-3-pyridinyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 514479
(4S)-N-(1-benzothiophen-3-ylmethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 10167955
(4S)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(2H-indazol-3-ylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 10304190

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of N-cyclopropyl-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (CID 21043049) is N-cyclopropyl-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for N-cyclopropyl-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for N-cyclopropyl-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is Cc1c(O)cccc1C(=O)NC(Cc1ccccc1)C(O)C(=O)N1CSC(C)(C)C1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?
The InChIKey is VIABSFZCEDTSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5S/c1-16-19(10-7-11-21(16)31)24(33)29-20(14-17-8-5-4-6-9-17)22(32)26(35)30-15-36-27(2,3)23(30)25(34)28-18-12-13-18/h4-11,18,20,22-23,31-32H,12-15H2,1-3H3,(H,28,34)(H,29,33).
What are the key properties of N-cyclopropyl-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?
N-cyclopropyl-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 511.64 g/mol, XLogP of 2.36, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 21043049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).