(2S,3S)-2-[4-hydroxy-2-oxo-5-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide

C31H33N5O6S — CID 90742840

About (2S,3S)-2-[4-hydroxy-2-oxo-5-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide

(2S,3S)-2-[4-hydroxy-2-oxo-5-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide (PubChem CID 90742840) has the molecular formula C31H33N5O6S and a molecular weight of 603.70 g/mol. Its IUPAC name is (2S,3S)-2-[4-hydroxy-2-oxo-5-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-[4-hydroxy-2-oxo-5-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide
• PubChem CID: 90742840
• Molecular Formula: C31H33N5O6S
• Molecular Weight: 603.70 g/mol
• Exact Mass: 603.22
• IUPAC Name: (2S,3S)-2-[4-hydroxy-2-oxo-5-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide
• SMILES: CCC(=O)c1csc(NC(=O)[C@H]([C@@H](C)c2ccccc2)n2c(O)c(-c3ccc(OCC(=O)N4CCCC4)cc3)[nH]c2=O)n1
• InChI: InChI=1S/C31H33N5O6S/c1-3-24(37)23-18-43-30(32-23)34-28(39)27(19(2)20-9-5-4-6-10-20)36-29(40)26(33-31(36)41)21-11-13-22(14-12-21)42-17-25(38)35-15-7-8-16-35/h4-6,9-14,18-19,27,40H,3,7-8,15-17H2,1-2H3,(H,33,41)(H,32,34,39)/t19-,27-/m0/s1
• InChIKey: IFVCNENFNSBLIT-PPHZAIPVSA-N
• XLogP: 4.58
• TPSA: 146.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.70
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[4-hydroxy-2-oxo-5-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide?

The IUPAC name of (2S,3S)-2-[4-hydroxy-2-oxo-5-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide (CID 90742840) is (2S,3S)-2-[4-hydroxy-2-oxo-5-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide.

What is the SMILES notation for (2S,3S)-2-[4-hydroxy-2-oxo-5-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide?

The canonical SMILES for (2S,3S)-2-[4-hydroxy-2-oxo-5-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide is CCC(=O)c1csc(NC(=O)[C@H]([C@@H](C)c2ccccc2)n2c(O)c(-c3ccc(OCC(=O)N4CCCC4)cc3)[nH]c2=O)n1.

What is the InChIKey of (2S,3S)-2-[4-hydroxy-2-oxo-5-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide?

The InChIKey is IFVCNENFNSBLIT-PPHZAIPVSA-N. The full InChI is InChI=1S/C31H33N5O6S/c1-3-24(37)23-18-43-30(32-23)34-28(39)27(19(2)20-9-5-4-6-10-20)36-29(40)26(33-31(36)41)21-11-13-22(14-12-21)42-17-25(38)35-15-7-8-16-35/h4-6,9-14,18-19,27,40H,3,7-8,15-17H2,1-2H3,(H,33,41)(H,32,34,39)/t19-,27-/m0/s1.

What are the key properties of (2S,3S)-2-[4-hydroxy-2-oxo-5-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide?

(2S,3S)-2-[4-hydroxy-2-oxo-5-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide has a molecular weight of 603.70 g/mol, XLogP of 4.58, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[4-hydroxy-2-oxo-5-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 90742840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).