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

C26H28ClN5O4S — CID 126359605

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

propan-2-yl 3-[[2-[[5-[(1R)-1-[(2-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 126359605) has the molecular formula C26H28ClN5O4S and a molecular weight of 542.06 g/mol. Its IUPAC name is propan-2-yl 3-[[2-[[5-[(1R)-1-[(2-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[[2-[[5-[(1R)-1-[(2-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 126359605
• Molecular Formula: C26H28ClN5O4S
• Molecular Weight: 542.06 g/mol
• Exact Mass: 541.16
• IUPAC Name: propan-2-yl 3-[[2-[[5-[(1R)-1-[(2-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C26H28ClN5O4S/c1-5-13-32-23(17(4)28-24(34)20-11-6-7-12-21(20)27)30-31-26(32)37-15-22(33)29-19-10-8-9-18(14-19)25(35)36-16(2)3/h5-12,14,16-17H,1,13,15H2,2-4H3,(H,28,34)(H,29,33)/t17-/m1/s1
• InChIKey: XWBKUPBGWAKJMU-QGZVFWFLSA-N
• XLogP: 4.90
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.06
LogP ≤ 5	4.90
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 propan-2-yl 3-[[2-[[5-[(1R)-1-[(2-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The IUPAC name of propan-2-yl 3-[[2-[[5-[(1R)-1-[(2-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 126359605) is propan-2-yl 3-[[2-[[5-[(1R)-1-[(2-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

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

The canonical SMILES for propan-2-yl 3-[[2-[[5-[(1R)-1-[(2-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl.

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

The InChIKey is XWBKUPBGWAKJMU-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H28ClN5O4S/c1-5-13-32-23(17(4)28-24(34)20-11-6-7-12-21(20)27)30-31-26(32)37-15-22(33)29-19-10-8-9-18(14-19)25(35)36-16(2)3/h5-12,14,16-17H,1,13,15H2,2-4H3,(H,28,34)(H,29,33)/t17-/m1/s1.

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

propan-2-yl 3-[[2-[[5-[(1R)-1-[(2-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 542.06 g/mol, XLogP of 4.90, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[[2-[[5-[(1R)-1-[(2-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 126359605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).