(3R)-3-[3-[(4,4-dimethyl-1,1-dioxo-3H-pyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

C28H28F3N5O5S — CID 146399314

IUPAC(3R)-3-[3-[(4,4-dimethyl-1,1-dioxo-3H-pyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
SMILESCc1ccc([C@@H](CC(=O)O)c2ccn3c(C(F)(F)F)nnc3c2C)cc1CN1CC(C)(C)Oc2ncccc2S1(=O)=O
InChIInChI=1S/C28H28F3N5O5S/c1-16-7-8-18(12-19(16)14-35-15-27(3,4)41-25-22(42(35,39)40)6-5-10-32-25)21(13-23(37)38)20-9-11-36-24(17(20)2)33-34-26(36)28(29,30)31/h5-12,21H,13-15H2,1-4H3,(H,37,38)/t21-/m1/s1
InChIKeyKORYVDNMRPZBOH-OAQYLSRUSA-N
MW603.62 g/mol
LogP4.73
Rot. Bonds6

About (3R)-3-[3-[(4,4-dimethyl-1,1-dioxo-3H-pyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

(3R)-3-[3-[(4,4-dimethyl-1,1-dioxo-3H-pyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (PubChem CID 146399314) has the molecular formula C28H28F3N5O5S and a molecular weight of 603.62 g/mol. Its IUPAC name is (3R)-3-[3-[(4,4-dimethyl-1,1-dioxo-3H-pyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-[(4,4-dimethyl-1,1-dioxo-3H-pyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
PubChem CID146399314
Molecular FormulaC28H28F3N5O5S
Molecular Weight603.62 g/mol
Exact Mass603.18
IUPAC Name(3R)-3-[3-[(4,4-dimethyl-1,1-dioxo-3H-pyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
SMILESCc1ccc([C@@H](CC(=O)O)c2ccn3c(C(F)(F)F)nnc3c2C)cc1CN1CC(C)(C)Oc2ncccc2S1(=O)=O
InChIInChI=1S/C28H28F3N5O5S/c1-16-7-8-18(12-19(16)14-35-15-27(3,4)41-25-22(42(35,39)40)6-5-10-32-25)21(13-23(37)38)20-9-11-36-24(17(20)2)33-34-26(36)28(29,30)31/h5-12,21H,13-15H2,1-4H3,(H,37,38)/t21-/m1/s1
InChIKeyKORYVDNMRPZBOH-OAQYLSRUSA-N
XLogP4.73
TPSA126.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.62
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-3-[3-[(4,4-dimethyl-1,1-dioxo-3H-pyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[(4,4-dimethyl-1,1-dioxo-3H-pyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The IUPAC name of (3R)-3-[3-[(4,4-dimethyl-1,1-dioxo-3H-pyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (CID 146399314) is (3R)-3-[3-[(4,4-dimethyl-1,1-dioxo-3H-pyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.
What is the SMILES notation for (3R)-3-[3-[(4,4-dimethyl-1,1-dioxo-3H-pyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The canonical SMILES for (3R)-3-[3-[(4,4-dimethyl-1,1-dioxo-3H-pyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is Cc1ccc([C@@H](CC(=O)O)c2ccn3c(C(F)(F)F)nnc3c2C)cc1CN1CC(C)(C)Oc2ncccc2S1(=O)=O.
What is the InChIKey of (3R)-3-[3-[(4,4-dimethyl-1,1-dioxo-3H-pyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The InChIKey is KORYVDNMRPZBOH-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H28F3N5O5S/c1-16-7-8-18(12-19(16)14-35-15-27(3,4)41-25-22(42(35,39)40)6-5-10-32-25)21(13-23(37)38)20-9-11-36-24(17(20)2)33-34-26(36)28(29,30)31/h5-12,21H,13-15H2,1-4H3,(H,37,38)/t21-/m1/s1.
What are the key properties of (3R)-3-[3-[(4,4-dimethyl-1,1-dioxo-3H-pyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
(3R)-3-[3-[(4,4-dimethyl-1,1-dioxo-3H-pyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid has a molecular weight of 603.62 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[(4,4-dimethyl-1,1-dioxo-3H-pyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is sourced from PubChem (CID 146399314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).