(3S)-3-[3-[[(7aR)-5,5-dioxo-7,7a,8,9,10,11-hexahydropyrido[2,1-d][1,2,5]benzothiadiazepin-6-yl]methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

C31H32F3N5O4S — CID 146399959

IUPAC(3S)-3-[3-[[(7aR)-5,5-dioxo-7,7a,8,9,10,11-hexahydropyrido[2,1-d][1,2,5]benzothiadiazepin-6-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)cc1CN1C[C@H]2CCCCN2c2ccccc2S1(=O)=O
InChIInChI=1S/C31H32F3N5O4S/c1-19-10-11-21(25(16-28(40)41)24-12-14-39-29(20(24)2)35-36-30(39)31(32,33)34)15-22(19)17-37-18-23-7-5-6-13-38(23)26-8-3-4-9-27(26)44(37,42)43/h3-4,8-12,14-15,23,25H,5-7,13,16-18H2,1-2H3,(H,40,41)/t23-,25+/m1/s1
InChIKeyQWLJIGUPBCFJPA-NOZRDPDXSA-N
MW627.69 g/mol
LogP5.53
Rot. Bonds6

About (3S)-3-[3-[[(7aR)-5,5-dioxo-7,7a,8,9,10,11-hexahydropyrido[2,1-d][1,2,5]benzothiadiazepin-6-yl]methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

(3S)-3-[3-[[(7aR)-5,5-dioxo-7,7a,8,9,10,11-hexahydropyrido[2,1-d][1,2,5]benzothiadiazepin-6-yl]methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (PubChem CID 146399959) has the molecular formula C31H32F3N5O4S and a molecular weight of 627.69 g/mol. Its IUPAC name is (3S)-3-[3-[[(7aR)-5,5-dioxo-7,7a,8,9,10,11-hexahydropyrido[2,1-d][1,2,5]benzothiadiazepin-6-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(3S)-3-[3-[[(7aR)-5,5-dioxo-7,7a,8,9,10,11-hexahydropyrido[2,1-d][1,2,5]benzothiadiazepin-6-yl]methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
PubChem CID146399959
Molecular FormulaC31H32F3N5O4S
Molecular Weight627.69 g/mol
Exact Mass627.21
IUPAC Name(3S)-3-[3-[[(7aR)-5,5-dioxo-7,7a,8,9,10,11-hexahydropyrido[2,1-d][1,2,5]benzothiadiazepin-6-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)cc1CN1C[C@H]2CCCCN2c2ccccc2S1(=O)=O
InChIInChI=1S/C31H32F3N5O4S/c1-19-10-11-21(25(16-28(40)41)24-12-14-39-29(20(24)2)35-36-30(39)31(32,33)34)15-22(19)17-37-18-23-7-5-6-13-38(23)26-8-3-4-9-27(26)44(37,42)43/h3-4,8-12,14-15,23,25H,5-7,13,16-18H2,1-2H3,(H,40,41)/t23-,25+/m1/s1
InChIKeyQWLJIGUPBCFJPA-NOZRDPDXSA-N
XLogP5.53
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.69
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[3-[[(7aR)-5,5-dioxo-7,7a,8,9,10,11-hexahydropyrido[2,1-d][1,2,5]benzothiadiazepin-6-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 (3S)-3-[3-[[(7aR)-5,5-dioxo-7,7a,8,9,10,11-hexahydropyrido[2,1-d][1,2,5]benzothiadiazepin-6-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 (3S)-3-[3-[[(7aR)-5,5-dioxo-7,7a,8,9,10,11-hexahydropyrido[2,1-d][1,2,5]benzothiadiazepin-6-yl]methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (CID 146399959) is (3S)-3-[3-[[(7aR)-5,5-dioxo-7,7a,8,9,10,11-hexahydropyrido[2,1-d][1,2,5]benzothiadiazepin-6-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 (3S)-3-[3-[[(7aR)-5,5-dioxo-7,7a,8,9,10,11-hexahydropyrido[2,1-d][1,2,5]benzothiadiazepin-6-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 (3S)-3-[3-[[(7aR)-5,5-dioxo-7,7a,8,9,10,11-hexahydropyrido[2,1-d][1,2,5]benzothiadiazepin-6-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)cc1CN1C[C@H]2CCCCN2c2ccccc2S1(=O)=O.
What is the InChIKey of (3S)-3-[3-[[(7aR)-5,5-dioxo-7,7a,8,9,10,11-hexahydropyrido[2,1-d][1,2,5]benzothiadiazepin-6-yl]methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The InChIKey is QWLJIGUPBCFJPA-NOZRDPDXSA-N. The full InChI is InChI=1S/C31H32F3N5O4S/c1-19-10-11-21(25(16-28(40)41)24-12-14-39-29(20(24)2)35-36-30(39)31(32,33)34)15-22(19)17-37-18-23-7-5-6-13-38(23)26-8-3-4-9-27(26)44(37,42)43/h3-4,8-12,14-15,23,25H,5-7,13,16-18H2,1-2H3,(H,40,41)/t23-,25+/m1/s1.
What are the key properties of (3S)-3-[3-[[(7aR)-5,5-dioxo-7,7a,8,9,10,11-hexahydropyrido[2,1-d][1,2,5]benzothiadiazepin-6-yl]methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
(3S)-3-[3-[[(7aR)-5,5-dioxo-7,7a,8,9,10,11-hexahydropyrido[2,1-d][1,2,5]benzothiadiazepin-6-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 627.69 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[[(7aR)-5,5-dioxo-7,7a,8,9,10,11-hexahydropyrido[2,1-d][1,2,5]benzothiadiazepin-6-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 146399959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).