cis-(1R,4S)-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide

C27H34FN3O5S — CID 171590213

About cis-(1R,4S)-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide

cis-(1R,4S)-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide (PubChem CID 171590213) has the molecular formula C27H34FN3O5S and a molecular weight of 531.65 g/mol. Its IUPAC name is cis-(1R,4S)-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1R,4S)-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide
• PubChem CID: 171590213
• Molecular Formula: C27H34FN3O5S
• Molecular Weight: 531.65 g/mol
• Exact Mass: 531.22
• IUPAC Name: cis-(1R,4S)-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CC2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(O)c1
• InChI: InChI=1S/C27H34FN3O5S/c1-14-22(37-13-30-14)15-5-6-16(20(33)9-15)12-29-24(35)19-11-17(32)10-18(19)21(34)23(26(2,3)4)31-25(36)27(28)7-8-27/h5-6,9,13,17-19,23,32-33H,7-8,10-12H2,1-4H3,(H,29,35)(H,31,36)/t17-,18?,19+,23+/m0/s1
• InChIKey: WTIYCICQYFKHEM-OEQBWSROSA-N
• XLogP: 3.43
• TPSA: 128.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,4S)-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide?

The IUPAC name of cis-(1R,4S)-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide (CID 171590213) is cis-(1R,4S)-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide.

What is the SMILES notation for cis-(1R,4S)-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide?

The canonical SMILES for cis-(1R,4S)-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CC2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(O)c1.

What is the InChIKey of cis-(1R,4S)-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide?

The InChIKey is WTIYCICQYFKHEM-OEQBWSROSA-N. The full InChI is InChI=1S/C27H34FN3O5S/c1-14-22(37-13-30-14)15-5-6-16(20(33)9-15)12-29-24(35)19-11-17(32)10-18(19)21(34)23(26(2,3)4)31-25(36)27(28)7-8-27/h5-6,9,13,17-19,23,32-33H,7-8,10-12H2,1-4H3,(H,29,35)(H,31,36)/t17-,18?,19+,23+/m0/s1.

What are the key properties of cis-(1R,4S)-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide?

cis-(1R,4S)-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide has a molecular weight of 531.65 g/mol, XLogP of 3.43, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,4S)-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 171590213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).