(4R)-3-[(2S,3S)-3-[[(2S)-2-acetamido-3-naphthalen-1-ylsulfanylpropanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

C39H44N4O5S2 — CID 44576785

IUPAC(4R)-3-[(2S,3S)-3-[[(2S)-2-acetamido-3-naphthalen-1-ylsulfanylpropanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
SMILESCC(=O)N[C@H](CSc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C
InChIInChI=1S/C39H44N4O5S2/c1-25-13-8-9-17-29(25)22-40-37(47)35-39(3,4)50-24-43(35)38(48)34(45)31(21-27-14-6-5-7-15-27)42-36(46)32(41-26(2)44)23-49-33-20-12-18-28-16-10-11-19-30(28)33/h5-20,31-32,34-35,45H,21-24H2,1-4H3,(H,40,47)(H,41,44)(H,42,46)/t31-,32+,34-,35+/m0/s1
InChIKeyKHNXHPYTVFRSSV-XTMUJBCUSA-N
MW712.94 g/mol
LogP4.83
Rot. Bonds13

About (4R)-3-[(2S,3S)-3-[[(2S)-2-acetamido-3-naphthalen-1-ylsulfanylpropanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

(4R)-3-[(2S,3S)-3-[[(2S)-2-acetamido-3-naphthalen-1-ylsulfanylpropanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 44576785) has the molecular formula C39H44N4O5S2 and a molecular weight of 712.94 g/mol. Its IUPAC name is (4R)-3-[(2S,3S)-3-[[(2S)-2-acetamido-3-naphthalen-1-ylsulfanylpropanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-3-[(2S,3S)-3-[[(2S)-2-acetamido-3-naphthalen-1-ylsulfanylpropanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
PubChem CID44576785
Molecular FormulaC39H44N4O5S2
Molecular Weight712.94 g/mol
Exact Mass712.28
IUPAC Name(4R)-3-[(2S,3S)-3-[[(2S)-2-acetamido-3-naphthalen-1-ylsulfanylpropanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
SMILESCC(=O)N[C@H](CSc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C
InChIInChI=1S/C39H44N4O5S2/c1-25-13-8-9-17-29(25)22-40-37(47)35-39(3,4)50-24-43(35)38(48)34(45)31(21-27-14-6-5-7-15-27)42-36(46)32(41-26(2)44)23-49-33-20-12-18-28-16-10-11-19-30(28)33/h5-20,31-32,34-35,45H,21-24H2,1-4H3,(H,40,47)(H,41,44)(H,42,46)/t31-,32+,34-,35+/m0/s1
InChIKeyKHNXHPYTVFRSSV-XTMUJBCUSA-N
XLogP4.83
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.94
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4R)-3-[(2S,3S)-3-[[(2S)-2-acetamido-3-naphthalen-1-ylsulfanylpropanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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,3S)-2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 69423868
3-[(2S)-2-hydroxy-3-(2-methylpentanoylamino)-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 58682373
(4R)-3-[(2S,3S)-3-[[(2S)-2-acetamido-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-2-hydroxy-5-phenylpentanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 71592491
(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)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(naphthalen-1-ylmethyl)-1,3-thiazolidine-4-carboxamide
CID 514468
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-3-[(4-methoxyphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 514579
(4R)-3-[(2S,3S)-3-[(2,6-difluorobenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 58788577
3-[3-[(2-chlorobenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 10370999
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

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S,3S)-3-[[(2S)-2-acetamido-3-naphthalen-1-ylsulfanylpropanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-3-[(2S,3S)-3-[[(2S)-2-acetamido-3-naphthalen-1-ylsulfanylpropanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (CID 44576785) is (4R)-3-[(2S,3S)-3-[[(2S)-2-acetamido-3-naphthalen-1-ylsulfanylpropanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-3-[(2S,3S)-3-[[(2S)-2-acetamido-3-naphthalen-1-ylsulfanylpropanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-3-[(2S,3S)-3-[[(2S)-2-acetamido-3-naphthalen-1-ylsulfanylpropanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is CC(=O)N[C@H](CSc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C.
What is the InChIKey of (4R)-3-[(2S,3S)-3-[[(2S)-2-acetamido-3-naphthalen-1-ylsulfanylpropanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is KHNXHPYTVFRSSV-XTMUJBCUSA-N. The full InChI is InChI=1S/C39H44N4O5S2/c1-25-13-8-9-17-29(25)22-40-37(47)35-39(3,4)50-24-43(35)38(48)34(45)31(21-27-14-6-5-7-15-27)42-36(46)32(41-26(2)44)23-49-33-20-12-18-28-16-10-11-19-30(28)33/h5-20,31-32,34-35,45H,21-24H2,1-4H3,(H,40,47)(H,41,44)(H,42,46)/t31-,32+,34-,35+/m0/s1.
What are the key properties of (4R)-3-[(2S,3S)-3-[[(2S)-2-acetamido-3-naphthalen-1-ylsulfanylpropanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
(4R)-3-[(2S,3S)-3-[[(2S)-2-acetamido-3-naphthalen-1-ylsulfanylpropanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 712.94 g/mol, XLogP of 4.83, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2S,3S)-3-[[(2S)-2-acetamido-3-naphthalen-1-ylsulfanylpropanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 44576785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).