(2S,4R)-4-hydroxy-1-[3-methyl-2-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C29H36N4O4S — CID 163400986

About (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[3-methyl-2-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 163400986) has the molecular formula C29H36N4O4S and a molecular weight of 536.70 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 163400986
• Molecular Formula: C29H36N4O4S
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.25
• IUPAC Name: (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(C3(C)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C29H36N4O4S/c1-16(2)25(23-13-24(32-37-23)29(5)10-11-29)28(36)33-14-21(34)12-22(33)27(35)31-17(3)19-6-8-20(9-7-19)26-18(4)30-15-38-26/h6-9,13,15-17,21-22,25,34H,10-12,14H2,1-5H3,(H,31,35)/t17-,21+,22-,25?/m0/s1
• InChIKey: OLWWOQBNWYILDG-MRQWGGIZSA-N
• XLogP: 4.74
• TPSA: 108.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.70
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 163400986) is (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(C3(C)CC3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is OLWWOQBNWYILDG-MRQWGGIZSA-N. The full InChI is InChI=1S/C29H36N4O4S/c1-16(2)25(23-13-24(32-37-23)29(5)10-11-29)28(36)33-14-21(34)12-22(33)27(35)31-17(3)19-6-8-20(9-7-19)26-18(4)30-15-38-26/h6-9,13,15-17,21-22,25,34H,10-12,14H2,1-5H3,(H,31,35)/t17-,21+,22-,25?/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[3-methyl-2-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 536.70 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163400986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).