ethyl 4-[[2-[[5-[(1R)-1-[(2,4-dichlorobenzoyl)amino]-3-methylbutyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C27H31Cl2N5O4S — CID 126357514

About ethyl 4-[[2-[[5-[(1R)-1-[(2,4-dichlorobenzoyl)amino]-3-methylbutyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[[5-[(1R)-1-[(2,4-dichlorobenzoyl)amino]-3-methylbutyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 126357514) has the molecular formula C27H31Cl2N5O4S and a molecular weight of 592.55 g/mol. Its IUPAC name is ethyl 4-[[2-[[5-[(1R)-1-[(2,4-dichlorobenzoyl)amino]-3-methylbutyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[[5-[(1R)-1-[(2,4-dichlorobenzoyl)amino]-3-methylbutyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 126357514
• Molecular Formula: C27H31Cl2N5O4S
• Molecular Weight: 592.55 g/mol
• Exact Mass: 591.15
• IUPAC Name: ethyl 4-[[2-[[5-[(1R)-1-[(2,4-dichlorobenzoyl)amino]-3-methylbutyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](CC(C)C)NC(=O)c3ccc(Cl)cc3Cl)n2CC)cc1
• InChI: InChI=1S/C27H31Cl2N5O4S/c1-5-34-24(22(13-16(3)4)31-25(36)20-12-9-18(28)14-21(20)29)32-33-27(34)39-15-23(35)30-19-10-7-17(8-11-19)26(37)38-6-2/h7-12,14,16,22H,5-6,13,15H2,1-4H3,(H,30,35)(H,31,36)/t22-/m1/s1
• InChIKey: ZJVKVPQQUACRFC-JOCHJYFZSA-N
• XLogP: 6.03
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.55
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[2-[[5-[(1R)-1-[(2,4-dichlorobenzoyl)amino]-3-methylbutyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 126357514) is ethyl 4-[[2-[[5-[(1R)-1-[(2,4-dichlorobenzoyl)amino]-3-methylbutyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[2-[[5-[(1R)-1-[(2,4-dichlorobenzoyl)amino]-3-methylbutyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](CC(C)C)NC(=O)c3ccc(Cl)cc3Cl)n2CC)cc1.

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

The InChIKey is ZJVKVPQQUACRFC-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H31Cl2N5O4S/c1-5-34-24(22(13-16(3)4)31-25(36)20-12-9-18(28)14-21(20)29)32-33-27(34)39-15-23(35)30-19-10-7-17(8-11-19)26(37)38-6-2/h7-12,14,16,22H,5-6,13,15H2,1-4H3,(H,30,35)(H,31,36)/t22-/m1/s1.

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

ethyl 4-[[2-[[5-[(1R)-1-[(2,4-dichlorobenzoyl)amino]-3-methylbutyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 592.55 g/mol, XLogP of 6.03, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[[5-[(1R)-1-[(2,4-dichlorobenzoyl)amino]-3-methylbutyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 126357514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).