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

C29H28F2N6O6S — CID 146399728

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

(3S)-3-[3-[(8-carbamoyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (PubChem CID 146399728) has the molecular formula C29H28F2N6O6S and a molecular weight of 626.64 g/mol. Its IUPAC name is (3S)-3-[3-[(8-carbamoyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-[(8-carbamoyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
• PubChem CID: 146399728
• Molecular Formula: C29H28F2N6O6S
• Molecular Weight: 626.64 g/mol
• Exact Mass: 626.18
• IUPAC Name: (3S)-3-[3-[(8-carbamoyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
• SMILES: Cc1ccc([C@H](CC(=O)O)c2ccn3c(C(F)F)nnc3c2C)cc1CN1CC2(CC2)Oc2ncc(C(N)=O)cc2S1(=O)=O
• InChI: InChI=1S/C29H28F2N6O6S/c1-15-3-4-17(21(11-23(38)39)20-5-8-37-26(16(20)2)34-35-27(37)24(30)31)9-19(15)13-36-14-29(6-7-29)43-28-22(44(36,41)42)10-18(12-33-28)25(32)40/h3-5,8-10,12,21,24H,6-7,11,13-14H2,1-2H3,(H2,32,40)(H,38,39)/t21-/m0/s1
• InChIKey: XZIIWNBFZABURQ-NRFANRHFSA-N
• XLogP: 3.50
• TPSA: 170.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.64
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[3-[(8-carbamoyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (CID 146399728) is (3S)-3-[3-[(8-carbamoyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.

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

The canonical SMILES for (3S)-3-[3-[(8-carbamoyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is Cc1ccc([C@H](CC(=O)O)c2ccn3c(C(F)F)nnc3c2C)cc1CN1CC2(CC2)Oc2ncc(C(N)=O)cc2S1(=O)=O.

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

The InChIKey is XZIIWNBFZABURQ-NRFANRHFSA-N. The full InChI is InChI=1S/C29H28F2N6O6S/c1-15-3-4-17(21(11-23(38)39)20-5-8-37-26(16(20)2)34-35-27(37)24(30)31)9-19(15)13-36-14-29(6-7-29)43-28-22(44(36,41)42)10-18(12-33-28)25(32)40/h3-5,8-10,12,21,24H,6-7,11,13-14H2,1-2H3,(H2,32,40)(H,38,39)/t21-/m0/s1.

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

(3S)-3-[3-[(8-carbamoyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid has a molecular weight of 626.64 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[(8-carbamoyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is sourced from PubChem (CID 146399728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).