(2S,4R)-4-hydroxy-1-[(2R,5S)-5-[(2-methoxyacetyl)amino]-2,7-dimethyl-4-oxooctanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C29H40N4O6S — CID 159020166

About (2S,4R)-4-hydroxy-1-[(2R,5S)-5-[(2-methoxyacetyl)amino]-2,7-dimethyl-4-oxooctanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2R,5S)-5-[(2-methoxyacetyl)amino]-2,7-dimethyl-4-oxooctanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 159020166) has the molecular formula C29H40N4O6S and a molecular weight of 572.73 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R,5S)-5-[(2-methoxyacetyl)amino]-2,7-dimethyl-4-oxooctanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2R,5S)-5-[(2-methoxyacetyl)amino]-2,7-dimethyl-4-oxooctanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 159020166
• Molecular Formula: C29H40N4O6S
• Molecular Weight: 572.73 g/mol
• Exact Mass: 572.27
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2R,5S)-5-[(2-methoxyacetyl)amino]-2,7-dimethyl-4-oxooctanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: COCC(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
• InChI: InChI=1S/C29H40N4O6S/c1-17(2)10-23(32-26(36)15-39-5)25(35)11-18(3)29(38)33-14-22(34)12-24(33)28(37)30-13-20-6-8-21(9-7-20)27-19(4)31-16-40-27/h6-9,16-18,22-24,34H,10-15H2,1-5H3,(H,30,37)(H,32,36)/t18-,22-,23+,24+/m1/s1
• InChIKey: JTOZEWYOFXZQOZ-LKDDOFHYSA-N
• XLogP: 2.47
• TPSA: 137.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.73
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2R,5S)-5-[(2-methoxyacetyl)amino]-2,7-dimethyl-4-oxooctanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2R,5S)-5-[(2-methoxyacetyl)amino]-2,7-dimethyl-4-oxooctanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 159020166) is (2S,4R)-4-hydroxy-1-[(2R,5S)-5-[(2-methoxyacetyl)amino]-2,7-dimethyl-4-oxooctanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2R,5S)-5-[(2-methoxyacetyl)amino]-2,7-dimethyl-4-oxooctanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2R,5S)-5-[(2-methoxyacetyl)amino]-2,7-dimethyl-4-oxooctanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is COCC(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2R,5S)-5-[(2-methoxyacetyl)amino]-2,7-dimethyl-4-oxooctanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is JTOZEWYOFXZQOZ-LKDDOFHYSA-N. The full InChI is InChI=1S/C29H40N4O6S/c1-17(2)10-23(32-26(36)15-39-5)25(35)11-18(3)29(38)33-14-22(34)12-24(33)28(37)30-13-20-6-8-21(9-7-20)27-19(4)31-16-40-27/h6-9,16-18,22-24,34H,10-15H2,1-5H3,(H,30,37)(H,32,36)/t18-,22-,23+,24+/m1/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2R,5S)-5-[(2-methoxyacetyl)amino]-2,7-dimethyl-4-oxooctanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[(2R,5S)-5-[(2-methoxyacetyl)amino]-2,7-dimethyl-4-oxooctanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 572.73 g/mol, XLogP of 2.47, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2R,5S)-5-[(2-methoxyacetyl)amino]-2,7-dimethyl-4-oxooctanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 159020166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).