(4S)-N-tert-butyl-3-[(2S,3R)-2-hydroxy-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylsulfanylpropanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide

C33H41N5O6S2 — CID 94450495

About (4S)-N-tert-butyl-3-[(2S,3R)-2-hydroxy-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylsulfanylpropanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide

(4S)-N-tert-butyl-3-[(2S,3R)-2-hydroxy-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylsulfanylpropanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 94450495) has the molecular formula C33H41N5O6S2 and a molecular weight of 667.85 g/mol. Its IUPAC name is (4S)-N-tert-butyl-3-[(2S,3R)-2-hydroxy-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylsulfanylpropanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-tert-butyl-3-[(2S,3R)-2-hydroxy-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylsulfanylpropanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 94450495
• Molecular Formula: C33H41N5O6S2
• Molecular Weight: 667.85 g/mol
• Exact Mass: 667.25
• IUPAC Name: (4S)-N-tert-butyl-3-[(2S,3R)-2-hydroxy-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylsulfanylpropanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
• SMILES: CSC[C@@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@@H]1C(=O)NC(C)(C)C
• InChI: InChI=1S/C33H41N5O6S2/c1-33(2,3)37-31(42)26-19-46-20-38(26)32(43)29(40)24(15-21-9-6-5-7-10-21)36-30(41)25(18-45-4)35-28(39)17-44-27-12-8-11-22-16-34-14-13-23(22)27/h5-14,16,24-26,29,40H,15,17-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t24-,25-,26-,29+/m1/s1
• InChIKey: NJBBLOIWMSYVCQ-AQWTWLKTSA-N
• XLogP: 2.37
• TPSA: 149.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.85
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S)-N-tert-butyl-3-[(2S,3R)-2-hydroxy-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylsulfanylpropanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide?

The IUPAC name of (4S)-N-tert-butyl-3-[(2S,3R)-2-hydroxy-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylsulfanylpropanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide (CID 94450495) is (4S)-N-tert-butyl-3-[(2S,3R)-2-hydroxy-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylsulfanylpropanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for (4S)-N-tert-butyl-3-[(2S,3R)-2-hydroxy-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylsulfanylpropanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for (4S)-N-tert-butyl-3-[(2S,3R)-2-hydroxy-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylsulfanylpropanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide is CSC[C@@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@@H]1C(=O)NC(C)(C)C.

What is the InChIKey of (4S)-N-tert-butyl-3-[(2S,3R)-2-hydroxy-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylsulfanylpropanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide?

The InChIKey is NJBBLOIWMSYVCQ-AQWTWLKTSA-N. The full InChI is InChI=1S/C33H41N5O6S2/c1-33(2,3)37-31(42)26-19-46-20-38(26)32(43)29(40)24(15-21-9-6-5-7-10-21)36-30(41)25(18-45-4)35-28(39)17-44-27-12-8-11-22-16-34-14-13-23(22)27/h5-14,16,24-26,29,40H,15,17-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t24-,25-,26-,29+/m1/s1.

What are the key properties of (4S)-N-tert-butyl-3-[(2S,3R)-2-hydroxy-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylsulfanylpropanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide?

(4S)-N-tert-butyl-3-[(2S,3R)-2-hydroxy-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylsulfanylpropanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 667.85 g/mol, XLogP of 2.37, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-tert-butyl-3-[(2S,3R)-2-hydroxy-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylsulfanylpropanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 94450495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).