3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[(5-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-2-yl)methyl]phenyl]propanoic acid

C28H31N5O5S — CID 118188783

About 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[(5-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-2-yl)methyl]phenyl]propanoic acid

3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[(5-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-2-yl)methyl]phenyl]propanoic acid (PubChem CID 118188783) has the molecular formula C28H31N5O5S and a molecular weight of 549.65 g/mol. Its IUPAC name is 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[(5-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-2-yl)methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[(5-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-2-yl)methyl]phenyl]propanoic acid
• PubChem CID: 118188783
• Molecular Formula: C28H31N5O5S
• Molecular Weight: 549.65 g/mol
• Exact Mass: 549.20
• IUPAC Name: 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[(5-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-2-yl)methyl]phenyl]propanoic acid
• SMILES: COc1cc(C(CC(=O)O)c2ccc(C)c(CN3CCN(C)c4ccccc4S3(=O)=O)c2)cc2nnn(C)c12
• InChI: InChI=1S/C28H31N5O5S/c1-18-9-10-19(22(16-27(34)35)20-14-23-28(25(15-20)38-4)32(3)30-29-23)13-21(18)17-33-12-11-31(2)24-7-5-6-8-26(24)39(33,36)37/h5-10,13-15,22H,11-12,16-17H2,1-4H3,(H,34,35)
• InChIKey: IJHWQGAWCBWPSG-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 117.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.65
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[(5-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-2-yl)methyl]phenyl]propanoic acid?

The IUPAC name of 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[(5-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-2-yl)methyl]phenyl]propanoic acid (CID 118188783) is 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[(5-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-2-yl)methyl]phenyl]propanoic acid.

What is the SMILES notation for 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[(5-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-2-yl)methyl]phenyl]propanoic acid?

The canonical SMILES for 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[(5-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-2-yl)methyl]phenyl]propanoic acid is COc1cc(C(CC(=O)O)c2ccc(C)c(CN3CCN(C)c4ccccc4S3(=O)=O)c2)cc2nnn(C)c12.

What is the InChIKey of 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[(5-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-2-yl)methyl]phenyl]propanoic acid?

The InChIKey is IJHWQGAWCBWPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O5S/c1-18-9-10-19(22(16-27(34)35)20-14-23-28(25(15-20)38-4)32(3)30-29-23)13-21(18)17-33-12-11-31(2)24-7-5-6-8-26(24)39(33,36)37/h5-10,13-15,22H,11-12,16-17H2,1-4H3,(H,34,35).

What are the key properties of 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[(5-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-2-yl)methyl]phenyl]propanoic acid?

3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[(5-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-2-yl)methyl]phenyl]propanoic acid has a molecular weight of 549.65 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[(5-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-2-yl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 118188783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).