[(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]-[(3S)-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]carbamic acid

C27H32F3N5O4S — CID 87987661

About [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]-[(3S)-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]carbamic acid

[(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]-[(3S)-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]carbamic acid (PubChem CID 87987661) has the molecular formula C27H32F3N5O4S and a molecular weight of 579.65 g/mol. Its IUPAC name is [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]-[(3S)-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]-[(3S)-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]carbamic acid
• PubChem CID: 87987661
• Molecular Formula: C27H32F3N5O4S
• Molecular Weight: 579.65 g/mol
• Exact Mass: 579.21
• IUPAC Name: [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]-[(3S)-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]carbamic acid
• SMILES: CCCC[C@@H](C(=O)C(=O)Nc1nccs1)N(C(=O)O)[C@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C
• InChI: InChI=1S/C27H32F3N5O4S/c1-5-6-7-20(22(36)23(37)32-24-31-13-15-40-24)35(25(38)39)21(26(2,3)4)16-34-14-12-19(33-34)17-8-10-18(11-9-17)27(28,29)30/h8-15,20-21H,5-7,16H2,1-4H3,(H,38,39)(H,31,32,37)/t20-,21+/m0/s1
• InChIKey: FDRICPAZVVZZKR-LEWJYISDSA-N
• XLogP: 6.19
• TPSA: 117.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]-[(3S)-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]carbamic acid?

The IUPAC name of [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]-[(3S)-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]carbamic acid (CID 87987661) is [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]-[(3S)-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]carbamic acid.

What is the SMILES notation for [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]-[(3S)-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]carbamic acid?

The canonical SMILES for [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]-[(3S)-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]carbamic acid is CCCC[C@@H](C(=O)C(=O)Nc1nccs1)N(C(=O)O)[C@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C.

What is the InChIKey of [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]-[(3S)-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]carbamic acid?

The InChIKey is FDRICPAZVVZZKR-LEWJYISDSA-N. The full InChI is InChI=1S/C27H32F3N5O4S/c1-5-6-7-20(22(36)23(37)32-24-31-13-15-40-24)35(25(38)39)21(26(2,3)4)16-34-14-12-19(33-34)17-8-10-18(11-9-17)27(28,29)30/h8-15,20-21H,5-7,16H2,1-4H3,(H,38,39)(H,31,32,37)/t20-,21+/m0/s1.

What are the key properties of [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]-[(3S)-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]carbamic acid?

[(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]-[(3S)-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]carbamic acid has a molecular weight of 579.65 g/mol, XLogP of 6.19, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]-[(3S)-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]carbamic acid is sourced from PubChem (CID 87987661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).