(2S)-N-[(2S,3S)-4-[4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[(2-quinolin-2-yloxyacetyl)amino]butanediamide

C35H44N6O7S — CID 501799

About (2S)-N-[(2S,3S)-4-[4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[(2-quinolin-2-yloxyacetyl)amino]butanediamide

(2S)-N-[(2S,3S)-4-[4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[(2-quinolin-2-yloxyacetyl)amino]butanediamide (PubChem CID 501799) has the molecular formula C35H44N6O7S and a molecular weight of 692.84 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-4-[4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[(2-quinolin-2-yloxyacetyl)amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3S)-4-[4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[(2-quinolin-2-yloxyacetyl)amino]butanediamide
• PubChem CID: 501799
• Molecular Formula: C35H44N6O7S
• Molecular Weight: 692.84 g/mol
• Exact Mass: 692.30
• IUPAC Name: (2S)-N-[(2S,3S)-4-[4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[(2-quinolin-2-yloxyacetyl)amino]butanediamide
• SMILES: CC(C)(C)NC(=O)C1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)COc2ccc3ccccc3n2)CSC1(C)C
• InChI: InChI=1S/C35H44N6O7S/c1-34(2,3)40-32(46)30-35(4,5)49-20-41(30)33(47)29(44)24(17-21-11-7-6-8-12-21)39-31(45)25(18-26(36)42)37-27(43)19-48-28-16-15-22-13-9-10-14-23(22)38-28/h6-16,24-25,29-30,44H,17-20H2,1-5H3,(H2,36,42)(H,37,43)(H,39,45)(H,40,46)/t24-,25-,29-,30?/m0/s1
• InChIKey: IPJLSPMVYANPMS-VYKFGDEHSA-N
• XLogP: 1.66
• TPSA: 193.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.84
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-4-[4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[(2-quinolin-2-yloxyacetyl)amino]butanediamide?

The IUPAC name of (2S)-N-[(2S,3S)-4-[4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[(2-quinolin-2-yloxyacetyl)amino]butanediamide (CID 501799) is (2S)-N-[(2S,3S)-4-[4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[(2-quinolin-2-yloxyacetyl)amino]butanediamide.

What is the SMILES notation for (2S)-N-[(2S,3S)-4-[4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[(2-quinolin-2-yloxyacetyl)amino]butanediamide?

The canonical SMILES for (2S)-N-[(2S,3S)-4-[4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[(2-quinolin-2-yloxyacetyl)amino]butanediamide is CC(C)(C)NC(=O)C1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)COc2ccc3ccccc3n2)CSC1(C)C.

What is the InChIKey of (2S)-N-[(2S,3S)-4-[4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[(2-quinolin-2-yloxyacetyl)amino]butanediamide?

The InChIKey is IPJLSPMVYANPMS-VYKFGDEHSA-N. The full InChI is InChI=1S/C35H44N6O7S/c1-34(2,3)40-32(46)30-35(4,5)49-20-41(30)33(47)29(44)24(17-21-11-7-6-8-12-21)39-31(45)25(18-26(36)42)37-27(43)19-48-28-16-15-22-13-9-10-14-23(22)38-28/h6-16,24-25,29-30,44H,17-20H2,1-5H3,(H2,36,42)(H,37,43)(H,39,45)(H,40,46)/t24-,25-,29-,30?/m0/s1.

What are the key properties of (2S)-N-[(2S,3S)-4-[4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[(2-quinolin-2-yloxyacetyl)amino]butanediamide?

(2S)-N-[(2S,3S)-4-[4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[(2-quinolin-2-yloxyacetyl)amino]butanediamide has a molecular weight of 692.84 g/mol, XLogP of 1.66, 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)-4-[4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[(2-quinolin-2-yloxyacetyl)amino]butanediamide is sourced from PubChem (CID 501799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).