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

C27H31N5O4S — CID 126363305

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

propyl 3-[[2-[[5-[(1S)-1-[(2-methylbenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 126363305) has the molecular formula C27H31N5O4S and a molecular weight of 521.64 g/mol. Its IUPAC name is propyl 3-[[2-[[5-[(1S)-1-[(2-methylbenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: propyl 3-[[2-[[5-[(1S)-1-[(2-methylbenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 126363305
• Molecular Formula: C27H31N5O4S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.21
• IUPAC Name: propyl 3-[[2-[[5-[(1S)-1-[(2-methylbenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCCC)c2)nnc1[C@H](C)NC(=O)c1ccccc1C
• InChI: InChI=1S/C27H31N5O4S/c1-5-14-32-24(19(4)28-25(34)22-13-8-7-10-18(22)3)30-31-27(32)37-17-23(33)29-21-12-9-11-20(16-21)26(35)36-15-6-2/h5,7-13,16,19H,1,6,14-15,17H2,2-4H3,(H,28,34)(H,29,33)/t19-/m0/s1
• InChIKey: KGLFOJKSZMJAJI-IBGZPJMESA-N
• XLogP: 4.56
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	4.56
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 propyl 3-[[2-[[5-[(1S)-1-[(2-methylbenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The IUPAC name of propyl 3-[[2-[[5-[(1S)-1-[(2-methylbenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 126363305) is propyl 3-[[2-[[5-[(1S)-1-[(2-methylbenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

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

The canonical SMILES for propyl 3-[[2-[[5-[(1S)-1-[(2-methylbenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCCC)c2)nnc1[C@H](C)NC(=O)c1ccccc1C.

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

The InChIKey is KGLFOJKSZMJAJI-IBGZPJMESA-N. The full InChI is InChI=1S/C27H31N5O4S/c1-5-14-32-24(19(4)28-25(34)22-13-8-7-10-18(22)3)30-31-27(32)37-17-23(33)29-21-12-9-11-20(16-21)26(35)36-15-6-2/h5,7-13,16,19H,1,6,14-15,17H2,2-4H3,(H,28,34)(H,29,33)/t19-/m0/s1.

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

propyl 3-[[2-[[5-[(1S)-1-[(2-methylbenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 521.64 g/mol, XLogP of 4.56, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 3-[[2-[[5-[(1S)-1-[(2-methylbenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 126363305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).