(3S)-3-[3-[[(7aR)-3-methyl-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

C32H34F3N5O4S — CID 146399560

IUPAC(3S)-3-[3-[[(7aR)-3-methyl-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
SMILESCc1ccc2c(c1)S(=O)(=O)N(Cc1cc([C@H](CC(=O)O)c3ccn4c(C(F)(F)F)nnc4c3C)ccc1C)C[C@H]1CCCCN21
InChIInChI=1S/C32H34F3N5O4S/c1-19-7-10-27-28(14-19)45(43,44)38(18-24-6-4-5-12-39(24)27)17-23-15-22(9-8-20(23)2)26(16-29(41)42)25-11-13-40-30(21(25)3)36-37-31(40)32(33,34)35/h7-11,13-15,24,26H,4-6,12,16-18H2,1-3H3,(H,41,42)/t24-,26+/m1/s1
InChIKeyCAUHRYNCLAMSLB-RSXGOPAZSA-N
MW641.72 g/mol
LogP5.84
Rot. Bonds6

About (3S)-3-[3-[[(7aR)-3-methyl-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)-3-methyl-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 146399560) has the molecular formula C32H34F3N5O4S and a molecular weight of 641.72 g/mol. Its IUPAC name is (3S)-3-[3-[[(7aR)-3-methyl-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)-3-methyl-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 CID146399560
Molecular FormulaC32H34F3N5O4S
Molecular Weight641.72 g/mol
Exact Mass641.23
IUPAC Name(3S)-3-[3-[[(7aR)-3-methyl-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
SMILESCc1ccc2c(c1)S(=O)(=O)N(Cc1cc([C@H](CC(=O)O)c3ccn4c(C(F)(F)F)nnc4c3C)ccc1C)C[C@H]1CCCCN21
InChIInChI=1S/C32H34F3N5O4S/c1-19-7-10-27-28(14-19)45(43,44)38(18-24-6-4-5-12-39(24)27)17-23-15-22(9-8-20(23)2)26(16-29(41)42)25-11-13-40-30(21(25)3)36-37-31(40)32(33,34)35/h7-11,13-15,24,26H,4-6,12,16-18H2,1-3H3,(H,41,42)/t24-,26+/m1/s1
InChIKeyCAUHRYNCLAMSLB-RSXGOPAZSA-N
XLogP5.84
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.72
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[3-[[(7aR)-3-methyl-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)-3-methyl-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)-3-methyl-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 146399560) is (3S)-3-[3-[[(7aR)-3-methyl-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)-3-methyl-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)-3-methyl-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 Cc1ccc2c(c1)S(=O)(=O)N(Cc1cc([C@H](CC(=O)O)c3ccn4c(C(F)(F)F)nnc4c3C)ccc1C)C[C@H]1CCCCN21.
What is the InChIKey of (3S)-3-[3-[[(7aR)-3-methyl-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 CAUHRYNCLAMSLB-RSXGOPAZSA-N. The full InChI is InChI=1S/C32H34F3N5O4S/c1-19-7-10-27-28(14-19)45(43,44)38(18-24-6-4-5-12-39(24)27)17-23-15-22(9-8-20(23)2)26(16-29(41)42)25-11-13-40-30(21(25)3)36-37-31(40)32(33,34)35/h7-11,13-15,24,26H,4-6,12,16-18H2,1-3H3,(H,41,42)/t24-,26+/m1/s1.
What are the key properties of (3S)-3-[3-[[(7aR)-3-methyl-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)-3-methyl-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 641.72 g/mol, XLogP of 5.84, 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)-3-methyl-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 146399560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).