(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

C32H37N3O6S — CID 22211364

IUPAC(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
SMILESCc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@@H]1CCCc2occc21
InChIInChI=1S/C32H37N3O6S/c1-19-21(11-7-13-25(19)36)29(38)34-24(17-20-9-5-4-6-10-20)27(37)31(40)35-18-42-32(2,3)28(35)30(39)33-23-12-8-14-26-22(23)15-16-41-26/h4-7,9-11,13,15-16,23-24,27-28,36-37H,8,12,14,17-18H2,1-3H3,(H,33,39)(H,34,38)/t23-,24+,27+,28+/m1/s1
InChIKeyCIDGPHHRAQKBQB-JGPKDBRGSA-N
MW591.73 g/mol
LogP3.87
Rot. Bonds8

About (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

(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 (PubChem CID 22211364) has the molecular formula C32H37N3O6S and a molecular weight of 591.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22211364
Molecular FormulaC32H37N3O6S
Molecular Weight591.73 g/mol
Exact Mass591.24
IUPAC Name(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
SMILESCc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@@H]1CCCc2occc21
InChIInChI=1S/C32H37N3O6S/c1-19-21(11-7-13-25(19)36)29(38)34-24(17-20-9-5-4-6-10-20)27(37)31(40)35-18-42-32(2,3)28(35)30(39)33-23-12-8-14-26-22(23)15-16-41-26/h4-7,9-11,13,15-16,23-24,27-28,36-37H,8,12,14,17-18H2,1-3H3,(H,33,39)(H,34,38)/t23-,24+,27+,28+/m1/s1
InChIKeyCIDGPHHRAQKBQB-JGPKDBRGSA-N
XLogP3.87
TPSA132.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.73
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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
N-cyclopropyl-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 21043049
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
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
(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
N-(1-benzofuran-2-ylmethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 71212067

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@@H]1CCCc2occc21.
What is the InChIKey of (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?
The InChIKey is CIDGPHHRAQKBQB-JGPKDBRGSA-N. The full InChI is InChI=1S/C32H37N3O6S/c1-19-21(11-7-13-25(19)36)29(38)34-24(17-20-9-5-4-6-10-20)27(37)31(40)35-18-42-32(2,3)28(35)30(39)33-23-12-8-14-26-22(23)15-16-41-26/h4-7,9-11,13,15-16,23-24,27-28,36-37H,8,12,14,17-18H2,1-3H3,(H,33,39)(H,34,38)/t23-,24+,27+,28+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 591.73 g/mol, XLogP of 3.87, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 22211364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).