3-[3-[[(7aR)-5,5-dioxo-7a,8,9,10-tetrahydro-7H-pyrrolo[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

C30H30F3N5O4S — CID 146372339

IUPAC3-[3-[[(7aR)-5,5-dioxo-7a,8,9,10-tetrahydro-7H-pyrrolo[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(CC(=O)O)c2ccn3c(C(F)(F)F)nnc3c2C)cc1CN1C[C@H]2CCCN2c2ccccc2S1(=O)=O
InChIInChI=1S/C30H30F3N5O4S/c1-18-9-10-20(24(15-27(39)40)23-11-13-38-28(19(23)2)34-35-29(38)30(31,32)33)14-21(18)16-36-17-22-6-5-12-37(22)25-7-3-4-8-26(25)43(36,41)42/h3-4,7-11,13-14,22,24H,5-6,12,15-17H2,1-2H3,(H,39,40)/t22-,24?/m1/s1
InChIKeyAYIQSLPGRXOWNY-LETIRJCYSA-N
MW613.66 g/mol
LogP5.14
Rot. Bonds6

About 3-[3-[[(7aR)-5,5-dioxo-7a,8,9,10-tetrahydro-7H-pyrrolo[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

3-[3-[[(7aR)-5,5-dioxo-7a,8,9,10-tetrahydro-7H-pyrrolo[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 146372339) has the molecular formula C30H30F3N5O4S and a molecular weight of 613.66 g/mol. Its IUPAC name is 3-[3-[[(7aR)-5,5-dioxo-7a,8,9,10-tetrahydro-7H-pyrrolo[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 Name3-[3-[[(7aR)-5,5-dioxo-7a,8,9,10-tetrahydro-7H-pyrrolo[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 CID146372339
Molecular FormulaC30H30F3N5O4S
Molecular Weight613.66 g/mol
Exact Mass613.20
IUPAC Name3-[3-[[(7aR)-5,5-dioxo-7a,8,9,10-tetrahydro-7H-pyrrolo[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(CC(=O)O)c2ccn3c(C(F)(F)F)nnc3c2C)cc1CN1C[C@H]2CCCN2c2ccccc2S1(=O)=O
InChIInChI=1S/C30H30F3N5O4S/c1-18-9-10-20(24(15-27(39)40)23-11-13-38-28(19(23)2)34-35-29(38)30(31,32)33)14-21(18)16-36-17-22-6-5-12-37(22)25-7-3-4-8-26(25)43(36,41)42/h3-4,7-11,13-14,22,24H,5-6,12,15-17H2,1-2H3,(H,39,40)/t22-,24?/m1/s1
InChIKeyAYIQSLPGRXOWNY-LETIRJCYSA-N
XLogP5.14
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.66
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[3-[[(7aR)-5,5-dioxo-7a,8,9,10-tetrahydro-7H-pyrrolo[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 3-[3-[[(7aR)-5,5-dioxo-7a,8,9,10-tetrahydro-7H-pyrrolo[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 3-[3-[[(7aR)-5,5-dioxo-7a,8,9,10-tetrahydro-7H-pyrrolo[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 146372339) is 3-[3-[[(7aR)-5,5-dioxo-7a,8,9,10-tetrahydro-7H-pyrrolo[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 3-[3-[[(7aR)-5,5-dioxo-7a,8,9,10-tetrahydro-7H-pyrrolo[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 3-[3-[[(7aR)-5,5-dioxo-7a,8,9,10-tetrahydro-7H-pyrrolo[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(CC(=O)O)c2ccn3c(C(F)(F)F)nnc3c2C)cc1CN1C[C@H]2CCCN2c2ccccc2S1(=O)=O.
What is the InChIKey of 3-[3-[[(7aR)-5,5-dioxo-7a,8,9,10-tetrahydro-7H-pyrrolo[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 AYIQSLPGRXOWNY-LETIRJCYSA-N. The full InChI is InChI=1S/C30H30F3N5O4S/c1-18-9-10-20(24(15-27(39)40)23-11-13-38-28(19(23)2)34-35-29(38)30(31,32)33)14-21(18)16-36-17-22-6-5-12-37(22)25-7-3-4-8-26(25)43(36,41)42/h3-4,7-11,13-14,22,24H,5-6,12,15-17H2,1-2H3,(H,39,40)/t22-,24?/m1/s1.
What are the key properties of 3-[3-[[(7aR)-5,5-dioxo-7a,8,9,10-tetrahydro-7H-pyrrolo[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?
3-[3-[[(7aR)-5,5-dioxo-7a,8,9,10-tetrahydro-7H-pyrrolo[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 613.66 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(7aR)-5,5-dioxo-7a,8,9,10-tetrahydro-7H-pyrrolo[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 146372339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).