3-[[2-[[5-[(1R)-2-methyl-1-[(3-methylbenzoyl)amino]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

C26H29N5O4S — CID 126348556

About 3-[[2-[[5-[(1R)-2-methyl-1-[(3-methylbenzoyl)amino]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

3-[[2-[[5-[(1R)-2-methyl-1-[(3-methylbenzoyl)amino]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 126348556) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is 3-[[2-[[5-[(1R)-2-methyl-1-[(3-methylbenzoyl)amino]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[5-[(1R)-2-methyl-1-[(3-methylbenzoyl)amino]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
• PubChem CID: 126348556
• Molecular Formula: C26H29N5O4S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.19
• IUPAC Name: 3-[[2-[[5-[(1R)-2-methyl-1-[(3-methylbenzoyl)amino]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
• SMILES: C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C
• InChI: InChI=1S/C26H29N5O4S/c1-5-12-31-23(22(16(2)3)28-24(33)18-9-6-8-17(4)13-18)29-30-26(31)36-15-21(32)27-20-11-7-10-19(14-20)25(34)35/h5-11,13-14,16,22H,1,12,15H2,2-4H3,(H,27,32)(H,28,33)(H,34,35)/t22-/m1/s1
• InChIKey: GMMROIOETJPFKU-JOCHJYFZSA-N
• XLogP: 4.33
• TPSA: 126.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[5-[(1R)-2-methyl-1-[(3-methylbenzoyl)amino]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?

The IUPAC name of 3-[[2-[[5-[(1R)-2-methyl-1-[(3-methylbenzoyl)amino]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (CID 126348556) is 3-[[2-[[5-[(1R)-2-methyl-1-[(3-methylbenzoyl)amino]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.

What is the SMILES notation for 3-[[2-[[5-[(1R)-2-methyl-1-[(3-methylbenzoyl)amino]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?

The canonical SMILES for 3-[[2-[[5-[(1R)-2-methyl-1-[(3-methylbenzoyl)amino]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C.

What is the InChIKey of 3-[[2-[[5-[(1R)-2-methyl-1-[(3-methylbenzoyl)amino]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?

The InChIKey is GMMROIOETJPFKU-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H29N5O4S/c1-5-12-31-23(22(16(2)3)28-24(33)18-9-6-8-17(4)13-18)29-30-26(31)36-15-21(32)27-20-11-7-10-19(14-20)25(34)35/h5-11,13-14,16,22H,1,12,15H2,2-4H3,(H,27,32)(H,28,33)(H,34,35)/t22-/m1/s1.

What are the key properties of 3-[[2-[[5-[(1R)-2-methyl-1-[(3-methylbenzoyl)amino]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?

3-[[2-[[5-[(1R)-2-methyl-1-[(3-methylbenzoyl)amino]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 507.62 g/mol, XLogP of 4.33, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[5-[(1R)-2-methyl-1-[(3-methylbenzoyl)amino]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 126348556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).