(2S)-N-[(2S,3S)-3-hydroxy-4-[(4R)-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]-2-[(4-oxo-1H-isochromene-1-carbonyl)amino]butanediamide

C36H39N5O8S — CID 70249340

IUPAC(2S)-N-[(2S,3S)-3-hydroxy-4-[(4R)-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]-2-[(4-oxo-1H-isochromene-1-carbonyl)amino]butanediamide
SMILESCc1ccccc1CNC(=O)[C@@H]1CSCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)C1OCC(=O)c2ccccc21
InChIInChI=1S/C36H39N5O8S/c1-21-9-5-6-12-23(21)17-38-34(46)28-19-50-20-41(28)36(48)31(44)26(15-22-10-3-2-4-11-22)39-33(45)27(16-30(37)43)40-35(47)32-25-14-8-7-13-24(25)29(42)18-49-32/h2-14,26-28,31-32,44H,15-20H2,1H3,(H2,37,43)(H,38,46)(H,39,45)(H,40,47)/t26-,27-,28-,31-,32?/m0/s1
InChIKeyCYBLWRGCERYEJT-DBBANVJYSA-N
MW701.80 g/mol
LogP0.92
Rot. Bonds13

About (2S)-N-[(2S,3S)-3-hydroxy-4-[(4R)-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]-2-[(4-oxo-1H-isochromene-1-carbonyl)amino]butanediamide

(2S)-N-[(2S,3S)-3-hydroxy-4-[(4R)-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]-2-[(4-oxo-1H-isochromene-1-carbonyl)amino]butanediamide (PubChem CID 70249340) has the molecular formula C36H39N5O8S and a molecular weight of 701.80 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-3-hydroxy-4-[(4R)-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]-2-[(4-oxo-1H-isochromene-1-carbonyl)amino]butanediamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3S)-3-hydroxy-4-[(4R)-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]-2-[(4-oxo-1H-isochromene-1-carbonyl)amino]butanediamide
PubChem CID70249340
Molecular FormulaC36H39N5O8S
Molecular Weight701.80 g/mol
Exact Mass701.25
IUPAC Name(2S)-N-[(2S,3S)-3-hydroxy-4-[(4R)-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]-2-[(4-oxo-1H-isochromene-1-carbonyl)amino]butanediamide
SMILESCc1ccccc1CNC(=O)[C@@H]1CSCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)C1OCC(=O)c2ccccc21
InChIInChI=1S/C36H39N5O8S/c1-21-9-5-6-12-23(21)17-38-34(46)28-19-50-20-41(28)36(48)31(44)26(15-22-10-3-2-4-11-22)39-33(45)27(16-30(37)43)40-35(47)32-25-14-8-7-13-24(25)29(42)18-49-32/h2-14,26-28,31-32,44H,15-20H2,1H3,(H2,37,43)(H,38,46)(H,39,45)(H,40,47)/t26-,27-,28-,31-,32?/m0/s1
InChIKeyCYBLWRGCERYEJT-DBBANVJYSA-N
XLogP0.92
TPSA197.23 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.80
LogP ≤ 50.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S)-N-[(2S,3S)-3-hydroxy-4-[(4R)-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]-2-[(4-oxo-1H-isochromene-1-carbonyl)amino]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-3-hydroxy-4-[(4R)-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]-2-[(4-oxo-1H-isochromene-1-carbonyl)amino]butanediamide?
The IUPAC name of (2S)-N-[(2S,3S)-3-hydroxy-4-[(4R)-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]-2-[(4-oxo-1H-isochromene-1-carbonyl)amino]butanediamide (CID 70249340) is (2S)-N-[(2S,3S)-3-hydroxy-4-[(4R)-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]-2-[(4-oxo-1H-isochromene-1-carbonyl)amino]butanediamide.
What is the SMILES notation for (2S)-N-[(2S,3S)-3-hydroxy-4-[(4R)-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]-2-[(4-oxo-1H-isochromene-1-carbonyl)amino]butanediamide?
The canonical SMILES for (2S)-N-[(2S,3S)-3-hydroxy-4-[(4R)-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]-2-[(4-oxo-1H-isochromene-1-carbonyl)amino]butanediamide is Cc1ccccc1CNC(=O)[C@@H]1CSCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)C1OCC(=O)c2ccccc21.
What is the InChIKey of (2S)-N-[(2S,3S)-3-hydroxy-4-[(4R)-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]-2-[(4-oxo-1H-isochromene-1-carbonyl)amino]butanediamide?
The InChIKey is CYBLWRGCERYEJT-DBBANVJYSA-N. The full InChI is InChI=1S/C36H39N5O8S/c1-21-9-5-6-12-23(21)17-38-34(46)28-19-50-20-41(28)36(48)31(44)26(15-22-10-3-2-4-11-22)39-33(45)27(16-30(37)43)40-35(47)32-25-14-8-7-13-24(25)29(42)18-49-32/h2-14,26-28,31-32,44H,15-20H2,1H3,(H2,37,43)(H,38,46)(H,39,45)(H,40,47)/t26-,27-,28-,31-,32?/m0/s1.
What are the key properties of (2S)-N-[(2S,3S)-3-hydroxy-4-[(4R)-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]-2-[(4-oxo-1H-isochromene-1-carbonyl)amino]butanediamide?
(2S)-N-[(2S,3S)-3-hydroxy-4-[(4R)-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]-2-[(4-oxo-1H-isochromene-1-carbonyl)amino]butanediamide has a molecular weight of 701.80 g/mol, XLogP of 0.92, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3S)-3-hydroxy-4-[(4R)-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]-2-[(4-oxo-1H-isochromene-1-carbonyl)amino]butanediamide is sourced from PubChem (CID 70249340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).