(1R)-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide

C30H33N3O4S — CID 170061784

About (1R)-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide

(1R)-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide (PubChem CID 170061784) has the molecular formula C30H33N3O4S and a molecular weight of 531.68 g/mol. Its IUPAC name is (1R)-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: (1R)-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide
• PubChem CID: 170061784
• Molecular Formula: C30H33N3O4S
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.22
• IUPAC Name: (1R)-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCC2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(O)c1
• InChI: InChI=1S/C30H33N3O4S/c1-17(2)26(33-15-21-7-4-5-8-22(21)30(33)37)27(35)23-9-6-10-24(23)29(36)31-14-20-12-11-19(13-25(20)34)28-18(3)32-16-38-28/h4-5,7-8,11-13,16-17,23-24,26,34H,6,9-10,14-15H2,1-3H3,(H,31,36)/t23?,24-,26+/m1/s1
• InChIKey: WZFIUPAVNOJEHJ-NUJYYHISSA-N
• XLogP: 5.11
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide?

The IUPAC name of (1R)-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide (CID 170061784) is (1R)-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide.

What is the SMILES notation for (1R)-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide?

The canonical SMILES for (1R)-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCC2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(O)c1.

What is the InChIKey of (1R)-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide?

The InChIKey is WZFIUPAVNOJEHJ-NUJYYHISSA-N. The full InChI is InChI=1S/C30H33N3O4S/c1-17(2)26(33-15-21-7-4-5-8-22(21)30(33)37)27(35)23-9-6-10-24(23)29(36)31-14-20-12-11-19(13-25(20)34)28-18(3)32-16-38-28/h4-5,7-8,11-13,16-17,23-24,26,34H,6,9-10,14-15H2,1-3H3,(H,31,36)/t23?,24-,26+/m1/s1.

What are the key properties of (1R)-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide?

(1R)-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide has a molecular weight of 531.68 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-2-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 170061784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).