(2S,3S)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-2-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]butanoic acid

C30H30F3N5O5S — CID 146400012

About (2S,3S)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-2-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]butanoic acid

(2S,3S)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-2-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]butanoic acid (PubChem CID 146400012) has the molecular formula C30H30F3N5O5S and a molecular weight of 629.66 g/mol. Its IUPAC name is (2S,3S)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-2-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]butanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-2-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]butanoic acid
• PubChem CID: 146400012
• Molecular Formula: C30H30F3N5O5S
• Molecular Weight: 629.66 g/mol
• Exact Mass: 629.19
• IUPAC Name: (2S,3S)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-2-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]butanoic acid
• SMILES: Cc1ccc([C@@](C)(c2ccn3c(C(F)(F)F)nnc3c2C)[C@H](C)C(=O)O)cc1CN1CC2(CC2)Oc2ncccc2S1(=O)=O
• InChI: InChI=1S/C30H30F3N5O5S/c1-17-7-8-21(14-20(17)15-37-16-29(10-11-29)43-25-23(44(37,41)42)6-5-12-34-25)28(4,19(3)26(39)40)22-9-13-38-24(18(22)2)35-36-27(38)30(31,32)33/h5-9,12-14,19H,10-11,15-16H2,1-4H3,(H,39,40)/t19-,28+/m1/s1
• InChIKey: ZYMSXJJWHHDZTN-GDJIYFAZSA-N
• XLogP: 4.90
• TPSA: 126.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.66
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-2-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]butanoic acid?

The IUPAC name of (2S,3S)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-2-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]butanoic acid (CID 146400012) is (2S,3S)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-2-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]butanoic acid.

What is the SMILES notation for (2S,3S)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-2-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]butanoic acid?

The canonical SMILES for (2S,3S)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-2-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]butanoic acid is Cc1ccc([C@@](C)(c2ccn3c(C(F)(F)F)nnc3c2C)[C@H](C)C(=O)O)cc1CN1CC2(CC2)Oc2ncccc2S1(=O)=O.

What is the InChIKey of (2S,3S)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-2-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]butanoic acid?

The InChIKey is ZYMSXJJWHHDZTN-GDJIYFAZSA-N. The full InChI is InChI=1S/C30H30F3N5O5S/c1-17-7-8-21(14-20(17)15-37-16-29(10-11-29)43-25-23(44(37,41)42)6-5-12-34-25)28(4,19(3)26(39)40)22-9-13-38-24(18(22)2)35-36-27(38)30(31,32)33/h5-9,12-14,19H,10-11,15-16H2,1-4H3,(H,39,40)/t19-,28+/m1/s1.

What are the key properties of (2S,3S)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-2-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]butanoic acid?

(2S,3S)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-2-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]butanoic acid has a molecular weight of 629.66 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-2-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]butanoic acid is sourced from PubChem (CID 146400012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).