(2S)-2-(N-[(4R)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2-pyridin-4-yl-1,3-thiazolidine-4-carbonyl]anilino)propanoic acid

C29H29N3O5S2 — CID 56626546

IUPAC(2S)-2-(N-[(4R)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2-pyridin-4-yl-1,3-thiazolidine-4-carbonyl]anilino)propanoic acid
SMILESC[C@H](CSC(=O)c1ccccc1)C(=O)N1C(c2ccncc2)SC[C@H]1C(=O)N(c1ccccc1)[C@@H](C)C(=O)O
InChIInChI=1S/C29H29N3O5S2/c1-19(17-39-29(37)22-9-5-3-6-10-22)25(33)32-24(18-38-27(32)21-13-15-30-16-14-21)26(34)31(20(2)28(35)36)23-11-7-4-8-12-23/h3-16,19-20,24,27H,17-18H2,1-2H3,(H,35,36)/t19-,20+,24+,27?/m1/s1
InChIKeyNIKJKTSVGJQSCX-MXSUWDBVSA-N
MW563.70 g/mol
LogP4.74
Rot. Bonds9

About (2S)-2-(N-[(4R)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2-pyridin-4-yl-1,3-thiazolidine-4-carbonyl]anilino)propanoic acid

(2S)-2-(N-[(4R)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2-pyridin-4-yl-1,3-thiazolidine-4-carbonyl]anilino)propanoic acid (PubChem CID 56626546) has the molecular formula C29H29N3O5S2 and a molecular weight of 563.70 g/mol. Its IUPAC name is (2S)-2-(N-[(4R)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2-pyridin-4-yl-1,3-thiazolidine-4-carbonyl]anilino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(N-[(4R)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2-pyridin-4-yl-1,3-thiazolidine-4-carbonyl]anilino)propanoic acid
PubChem CID56626546
Molecular FormulaC29H29N3O5S2
Molecular Weight563.70 g/mol
Exact Mass563.15
IUPAC Name(2S)-2-(N-[(4R)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2-pyridin-4-yl-1,3-thiazolidine-4-carbonyl]anilino)propanoic acid
SMILESC[C@H](CSC(=O)c1ccccc1)C(=O)N1C(c2ccncc2)SC[C@H]1C(=O)N(c1ccccc1)[C@@H](C)C(=O)O
InChIInChI=1S/C29H29N3O5S2/c1-19(17-39-29(37)22-9-5-3-6-10-22)25(33)32-24(18-38-27(32)21-13-15-30-16-14-21)26(34)31(20(2)28(35)36)23-11-7-4-8-12-23/h3-16,19-20,24,27H,17-18H2,1-2H3,(H,35,36)/t19-,20+,24+,27?/m1/s1
InChIKeyNIKJKTSVGJQSCX-MXSUWDBVSA-N
XLogP4.74
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.70
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-[(4R)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2-pyridin-4-yl-1,3-thiazolidine-4-carbonyl]anilino)propanoic acid?
The IUPAC name of (2S)-2-(N-[(4R)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2-pyridin-4-yl-1,3-thiazolidine-4-carbonyl]anilino)propanoic acid (CID 56626546) is (2S)-2-(N-[(4R)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2-pyridin-4-yl-1,3-thiazolidine-4-carbonyl]anilino)propanoic acid.
What is the SMILES notation for (2S)-2-(N-[(4R)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2-pyridin-4-yl-1,3-thiazolidine-4-carbonyl]anilino)propanoic acid?
The canonical SMILES for (2S)-2-(N-[(4R)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2-pyridin-4-yl-1,3-thiazolidine-4-carbonyl]anilino)propanoic acid is C[C@H](CSC(=O)c1ccccc1)C(=O)N1C(c2ccncc2)SC[C@H]1C(=O)N(c1ccccc1)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-(N-[(4R)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2-pyridin-4-yl-1,3-thiazolidine-4-carbonyl]anilino)propanoic acid?
The InChIKey is NIKJKTSVGJQSCX-MXSUWDBVSA-N. The full InChI is InChI=1S/C29H29N3O5S2/c1-19(17-39-29(37)22-9-5-3-6-10-22)25(33)32-24(18-38-27(32)21-13-15-30-16-14-21)26(34)31(20(2)28(35)36)23-11-7-4-8-12-23/h3-16,19-20,24,27H,17-18H2,1-2H3,(H,35,36)/t19-,20+,24+,27?/m1/s1.
What are the key properties of (2S)-2-(N-[(4R)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2-pyridin-4-yl-1,3-thiazolidine-4-carbonyl]anilino)propanoic acid?
(2S)-2-(N-[(4R)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2-pyridin-4-yl-1,3-thiazolidine-4-carbonyl]anilino)propanoic acid has a molecular weight of 563.70 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(N-[(4R)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2-pyridin-4-yl-1,3-thiazolidine-4-carbonyl]anilino)propanoic acid is sourced from PubChem (CID 56626546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).