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

C27H32F3N5O4S — CID 87987663

IUPAC[(3S)-4,4-dimethyl-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]-[(2S)-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]carbamic acid
SMILESCCCC(C)(C)[C@@H](C(=O)C(=O)Nc1nccs1)N(C(=O)O)[C@@H](CC)Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C27H32F3N5O4S/c1-5-12-26(3,4)22(21(36)23(37)32-24-31-13-15-40-24)35(25(38)39)19(6-2)16-34-14-11-20(33-34)17-7-9-18(10-8-17)27(28,29)30/h7-11,13-15,19,22H,5-6,12,16H2,1-4H3,(H,38,39)(H,31,32,37)/t19-,22+/m0/s1
InChIKeyYRKLDXOCRTXARL-SIKLNZKXSA-N
MW579.65 g/mol
LogP6.19
Rot. Bonds12

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

[(3S)-4,4-dimethyl-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]-[(2S)-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]carbamic acid (PubChem CID 87987663) has the molecular formula C27H32F3N5O4S and a molecular weight of 579.65 g/mol. Its IUPAC name is [(3S)-4,4-dimethyl-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]-[(2S)-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-4,4-dimethyl-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]-[(2S)-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]carbamic acid
PubChem CID87987663
Molecular FormulaC27H32F3N5O4S
Molecular Weight579.65 g/mol
Exact Mass579.21
IUPAC Name[(3S)-4,4-dimethyl-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]-[(2S)-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]carbamic acid
SMILESCCCC(C)(C)[C@@H](C(=O)C(=O)Nc1nccs1)N(C(=O)O)[C@@H](CC)Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C27H32F3N5O4S/c1-5-12-26(3,4)22(21(36)23(37)32-24-31-13-15-40-24)35(25(38)39)19(6-2)16-34-14-11-20(33-34)17-7-9-18(10-8-17)27(28,29)30/h7-11,13-15,19,22H,5-6,12,16H2,1-4H3,(H,38,39)(H,31,32,37)/t19-,22+/m0/s1
InChIKeyYRKLDXOCRTXARL-SIKLNZKXSA-N
XLogP6.19
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.65
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-4,4-dimethyl-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]-[(2S)-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]carbamic acid?
The IUPAC name of [(3S)-4,4-dimethyl-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]-[(2S)-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]carbamic acid (CID 87987663) is [(3S)-4,4-dimethyl-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]-[(2S)-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]carbamic acid.
What is the SMILES notation for [(3S)-4,4-dimethyl-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]-[(2S)-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]carbamic acid?
The canonical SMILES for [(3S)-4,4-dimethyl-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]-[(2S)-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]carbamic acid is CCCC(C)(C)[C@@H](C(=O)C(=O)Nc1nccs1)N(C(=O)O)[C@@H](CC)Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of [(3S)-4,4-dimethyl-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]-[(2S)-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]carbamic acid?
The InChIKey is YRKLDXOCRTXARL-SIKLNZKXSA-N. The full InChI is InChI=1S/C27H32F3N5O4S/c1-5-12-26(3,4)22(21(36)23(37)32-24-31-13-15-40-24)35(25(38)39)19(6-2)16-34-14-11-20(33-34)17-7-9-18(10-8-17)27(28,29)30/h7-11,13-15,19,22H,5-6,12,16H2,1-4H3,(H,38,39)(H,31,32,37)/t19-,22+/m0/s1.
What are the key properties of [(3S)-4,4-dimethyl-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]-[(2S)-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]carbamic acid?
[(3S)-4,4-dimethyl-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]-[(2S)-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]carbamic acid has a molecular weight of 579.65 g/mol, XLogP of 6.19, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4,4-dimethyl-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]-[(2S)-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]carbamic acid is sourced from PubChem (CID 87987663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).