3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[(4-methyl-3,4-dihydropyrido[3,4-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propanoic acid

C27H29N5O3S — CID 123714426

About 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[(4-methyl-3,4-dihydropyrido[3,4-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propanoic acid

3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[(4-methyl-3,4-dihydropyrido[3,4-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propanoic acid (PubChem CID 123714426) has the molecular formula C27H29N5O3S and a molecular weight of 503.63 g/mol. Its IUPAC name is 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[(4-methyl-3,4-dihydropyrido[3,4-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[(4-methyl-3,4-dihydropyrido[3,4-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propanoic acid
• PubChem CID: 123714426
• Molecular Formula: C27H29N5O3S
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.20
• IUPAC Name: 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[(4-methyl-3,4-dihydropyrido[3,4-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propanoic acid
• SMILES: Cc1ccc(C(CC(=O)O)c2ccc3c(nnn3C)c2C)cc1CN1CC(C)Oc2cnccc2S1
• InChI: InChI=1S/C27H29N5O3S/c1-16-5-6-19(11-20(16)15-32-14-17(2)35-24-13-28-10-9-25(24)36-32)22(12-26(33)34)21-7-8-23-27(18(21)3)29-30-31(23)4/h5-11,13,17,22H,12,14-15H2,1-4H3,(H,33,34)
• InChIKey: UHBWKYAVONAJMG-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 93.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.63
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[(4-methyl-3,4-dihydropyrido[3,4-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propanoic acid?

The IUPAC name of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[(4-methyl-3,4-dihydropyrido[3,4-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propanoic acid (CID 123714426) is 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[(4-methyl-3,4-dihydropyrido[3,4-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propanoic acid.

What is the SMILES notation for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[(4-methyl-3,4-dihydropyrido[3,4-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propanoic acid?

The canonical SMILES for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[(4-methyl-3,4-dihydropyrido[3,4-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propanoic acid is Cc1ccc(C(CC(=O)O)c2ccc3c(nnn3C)c2C)cc1CN1CC(C)Oc2cnccc2S1.

What is the InChIKey of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[(4-methyl-3,4-dihydropyrido[3,4-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propanoic acid?

The InChIKey is UHBWKYAVONAJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3S/c1-16-5-6-19(11-20(16)15-32-14-17(2)35-24-13-28-10-9-25(24)36-32)22(12-26(33)34)21-7-8-23-27(18(21)3)29-30-31(23)4/h5-11,13,17,22H,12,14-15H2,1-4H3,(H,33,34).

What are the key properties of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[(4-methyl-3,4-dihydropyrido[3,4-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propanoic acid?

3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[(4-methyl-3,4-dihydropyrido[3,4-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propanoic acid has a molecular weight of 503.63 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[(4-methyl-3,4-dihydropyrido[3,4-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 123714426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).