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

C25H27N5O4S — CID 126370476

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

methyl 2-[[2-[[5-[(1R)-1-[(3-methylbenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 126370476) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[(1R)-1-[(3-methylbenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-[(1R)-1-[(3-methylbenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 126370476
• Molecular Formula: C25H27N5O4S
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.18
• IUPAC Name: methyl 2-[[2-[[5-[(1R)-1-[(3-methylbenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1[C@@H](C)NC(=O)c1cccc(C)c1
• InChI: InChI=1S/C25H27N5O4S/c1-5-13-30-22(17(3)26-23(32)18-10-8-9-16(2)14-18)28-29-25(30)35-15-21(31)27-20-12-7-6-11-19(20)24(33)34-4/h5-12,14,17H,1,13,15H2,2-4H3,(H,26,32)(H,27,31)/t17-/m1/s1
• InChIKey: ONQHKECYXOAULZ-QGZVFWFLSA-N
• XLogP: 3.78
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-[[5-[(1R)-1-[(3-methylbenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 126370476) is methyl 2-[[2-[[5-[(1R)-1-[(3-methylbenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

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

The canonical SMILES for methyl 2-[[2-[[5-[(1R)-1-[(3-methylbenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1[C@@H](C)NC(=O)c1cccc(C)c1.

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

The InChIKey is ONQHKECYXOAULZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-5-13-30-22(17(3)26-23(32)18-10-8-9-16(2)14-18)28-29-25(30)35-15-21(31)27-20-12-7-6-11-19(20)24(33)34-4/h5-12,14,17H,1,13,15H2,2-4H3,(H,26,32)(H,27,31)/t17-/m1/s1.

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

methyl 2-[[2-[[5-[(1R)-1-[(3-methylbenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 493.59 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[5-[(1R)-1-[(3-methylbenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 126370476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).