(3S)-3-[3-[(1,1-dioxo-5-pentyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

C32H36F3N5O4S — CID 146399727

About (3S)-3-[3-[(1,1-dioxo-5-pentyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

(3S)-3-[3-[(1,1-dioxo-5-pentyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (PubChem CID 146399727) has the molecular formula C32H36F3N5O4S and a molecular weight of 643.73 g/mol. Its IUPAC name is (3S)-3-[3-[(1,1-dioxo-5-pentyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-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: (3S)-3-[3-[(1,1-dioxo-5-pentyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
• PubChem CID: 146399727
• Molecular Formula: C32H36F3N5O4S
• Molecular Weight: 643.73 g/mol
• Exact Mass: 643.24
• IUPAC Name: (3S)-3-[3-[(1,1-dioxo-5-pentyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
• SMILES: CCCCCN1CCN(Cc2cc([C@H](CC(=O)O)c3ccn4c(C(F)(F)F)nnc4c3C)ccc2C)S(=O)(=O)c2ccccc21
• InChI: InChI=1S/C32H36F3N5O4S/c1-4-5-8-14-38-16-17-39(45(43,44)28-10-7-6-9-27(28)38)20-24-18-23(12-11-21(24)2)26(19-29(41)42)25-13-15-40-30(22(25)3)36-37-31(40)32(33,34)35/h6-7,9-13,15,18,26H,4-5,8,14,16-17,19-20H2,1-3H3,(H,41,42)/t26-/m0/s1
• InChIKey: PUCKZNRVQXVGNR-SANMLTNESA-N
• XLogP: 6.17
• TPSA: 108.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.73
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[(1,1-dioxo-5-pentyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-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 (3S)-3-[3-[(1,1-dioxo-5-pentyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (CID 146399727) is (3S)-3-[3-[(1,1-dioxo-5-pentyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-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 (3S)-3-[3-[(1,1-dioxo-5-pentyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-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 (3S)-3-[3-[(1,1-dioxo-5-pentyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is CCCCCN1CCN(Cc2cc([C@H](CC(=O)O)c3ccn4c(C(F)(F)F)nnc4c3C)ccc2C)S(=O)(=O)c2ccccc21.

What is the InChIKey of (3S)-3-[3-[(1,1-dioxo-5-pentyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-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 PUCKZNRVQXVGNR-SANMLTNESA-N. The full InChI is InChI=1S/C32H36F3N5O4S/c1-4-5-8-14-38-16-17-39(45(43,44)28-10-7-6-9-27(28)38)20-24-18-23(12-11-21(24)2)26(19-29(41)42)25-13-15-40-30(22(25)3)36-37-31(40)32(33,34)35/h6-7,9-13,15,18,26H,4-5,8,14,16-17,19-20H2,1-3H3,(H,41,42)/t26-/m0/s1.

What are the key properties of (3S)-3-[3-[(1,1-dioxo-5-pentyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?

(3S)-3-[3-[(1,1-dioxo-5-pentyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-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 643.73 g/mol, XLogP of 6.17, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[(1,1-dioxo-5-pentyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-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 146399727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).