(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

C35H37N3O5S — CID 514468

IUPAC(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
SMILESCc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1cccc2ccccc12
InChIInChI=1S/C35H37N3O5S/c1-22-26(17-10-18-29(22)39)32(41)37-28(19-23-11-5-4-6-12-23)30(40)34(43)38-21-44-35(2,3)31(38)33(42)36-20-25-15-9-14-24-13-7-8-16-27(24)25/h4-18,28,30-31,39-40H,19-21H2,1-3H3,(H,36,42)(H,37,41)/t28-,30-,31+/m0/s1
InChIKeyZECJIAQPJIMDDR-LHGWWSMPSA-N
MW611.76 g/mol
LogP4.55
Rot. Bonds9

About (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

(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 (PubChem CID 514468) has the molecular formula C35H37N3O5S and a molecular weight of 611.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID514468
Molecular FormulaC35H37N3O5S
Molecular Weight611.76 g/mol
Exact Mass611.25
IUPAC Name(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
SMILESCc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1cccc2ccccc12
InChIInChI=1S/C35H37N3O5S/c1-22-26(17-10-18-29(22)39)32(41)37-28(19-23-11-5-4-6-12-23)30(40)34(43)38-21-44-35(2,3)31(38)33(42)36-20-25-15-9-14-24-13-7-8-16-27(24)25/h4-18,28,30-31,39-40H,19-21H2,1-3H3,(H,36,42)(H,37,41)/t28-,30-,31+/m0/s1
InChIKeyZECJIAQPJIMDDR-LHGWWSMPSA-N
XLogP4.55
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.76
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1cccc2ccccc12.
What is the InChIKey of (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?
The InChIKey is ZECJIAQPJIMDDR-LHGWWSMPSA-N. The full InChI is InChI=1S/C35H37N3O5S/c1-22-26(17-10-18-29(22)39)32(41)37-28(19-23-11-5-4-6-12-23)30(40)34(43)38-21-44-35(2,3)31(38)33(42)36-20-25-15-9-14-24-13-7-8-16-27(24)25/h4-18,28,30-31,39-40H,19-21H2,1-3H3,(H,36,42)(H,37,41)/t28-,30-,31+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 611.76 g/mol, XLogP of 4.55, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 514468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).