[(2S)-4-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

C23H30N4O5S — CID 139461983

About [(2S)-4-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

[(2S)-4-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 139461983) has the molecular formula C23H30N4O5S and a molecular weight of 474.58 g/mol. Its IUPAC name is [(2S)-4-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-4-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 139461983
• Molecular Formula: C23H30N4O5S
• Molecular Weight: 474.58 g/mol
• Exact Mass: 474.19
• IUPAC Name: [(2S)-4-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2C[C@@H](O)CN2CC(C)(C)[C@@H](C=O)NC(=O)O)cc1
• InChI: InChI=1S/C23H30N4O5S/c1-14-20(33-13-25-14)16-6-4-15(5-7-16)9-24-21(30)18-8-17(29)10-27(18)12-23(2,3)19(11-28)26-22(31)32/h4-7,11,13,17-19,26,29H,8-10,12H2,1-3H3,(H,24,30)(H,31,32)/t17-,18?,19-/m1/s1
• InChIKey: SZMIWIRFNOZUCM-ZYYFHIKCSA-N
• XLogP: 2.03
• TPSA: 131.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.58
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-4-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 139461983) is [(2S)-4-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-4-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-4-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is Cc1ncsc1-c1ccc(CNC(=O)C2C[C@@H](O)CN2CC(C)(C)[C@@H](C=O)NC(=O)O)cc1.

What is the InChIKey of [(2S)-4-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is SZMIWIRFNOZUCM-ZYYFHIKCSA-N. The full InChI is InChI=1S/C23H30N4O5S/c1-14-20(33-13-25-14)16-6-4-15(5-7-16)9-24-21(30)18-8-17(29)10-27(18)12-23(2,3)19(11-28)26-22(31)32/h4-7,11,13,17-19,26,29H,8-10,12H2,1-3H3,(H,24,30)(H,31,32)/t17-,18?,19-/m1/s1.

What are the key properties of [(2S)-4-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-4-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 474.58 g/mol, XLogP of 2.03, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 139461983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).