(4S)-N-tert-butyl-3-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide

C36H46N4O6S — CID 101051637

About (4S)-N-tert-butyl-3-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide

(4S)-N-tert-butyl-3-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 101051637) has the molecular formula C36H46N4O6S and a molecular weight of 662.85 g/mol. Its IUPAC name is (4S)-N-tert-butyl-3-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-tert-butyl-3-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 101051637
• Molecular Formula: C36H46N4O6S
• Molecular Weight: 662.85 g/mol
• Exact Mass: 662.31
• IUPAC Name: (4S)-N-tert-butyl-3-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
• SMILES: CC(C)(C)NC(=O)[C@H]1CSCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)COc1cccc2ccccc12)C(C)(C)C
• InChI: InChI=1S/C36H46N4O6S/c1-35(2,3)31(38-29(41)20-46-28-18-12-16-24-15-10-11-17-25(24)28)33(44)37-26(19-23-13-8-7-9-14-23)30(42)34(45)40-22-47-21-27(40)32(43)39-36(4,5)6/h7-18,26-27,30-31,42H,19-22H2,1-6H3,(H,37,44)(H,38,41)(H,39,43)/t26-,27+,30-,31+/m0/s1
• InChIKey: IIROJDXKBNHCJY-IXKUDXEZSA-N
• XLogP: 3.65
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.85
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-N-tert-butyl-3-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide?

The IUPAC name of (4S)-N-tert-butyl-3-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide (CID 101051637) is (4S)-N-tert-butyl-3-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for (4S)-N-tert-butyl-3-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for (4S)-N-tert-butyl-3-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide is CC(C)(C)NC(=O)[C@H]1CSCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)COc1cccc2ccccc12)C(C)(C)C.

What is the InChIKey of (4S)-N-tert-butyl-3-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide?

The InChIKey is IIROJDXKBNHCJY-IXKUDXEZSA-N. The full InChI is InChI=1S/C36H46N4O6S/c1-35(2,3)31(38-29(41)20-46-28-18-12-16-24-15-10-11-17-25(24)28)33(44)37-26(19-23-13-8-7-9-14-23)30(42)34(45)40-22-47-21-27(40)32(43)39-36(4,5)6/h7-18,26-27,30-31,42H,19-22H2,1-6H3,(H,37,44)(H,38,41)(H,39,43)/t26-,27+,30-,31+/m0/s1.

What are the key properties of (4S)-N-tert-butyl-3-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide?

(4S)-N-tert-butyl-3-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 662.85 g/mol, XLogP of 3.65, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-tert-butyl-3-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 101051637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).