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

C29H34ClN5O4S — CID 126370816

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

propyl 3-[[2-[[5-[(1R)-1-[(2-chlorobenzoyl)amino]-3-methylbutyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 126370816) has the molecular formula C29H34ClN5O4S and a molecular weight of 584.14 g/mol. Its IUPAC name is propyl 3-[[2-[[5-[(1R)-1-[(2-chlorobenzoyl)amino]-3-methylbutyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: propyl 3-[[2-[[5-[(1R)-1-[(2-chlorobenzoyl)amino]-3-methylbutyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 126370816
• Molecular Formula: C29H34ClN5O4S
• Molecular Weight: 584.14 g/mol
• Exact Mass: 583.20
• IUPAC Name: propyl 3-[[2-[[5-[(1R)-1-[(2-chlorobenzoyl)amino]-3-methylbutyl]-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](CC(C)C)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C29H34ClN5O4S/c1-5-14-35-26(24(16-19(3)4)32-27(37)22-12-7-8-13-23(22)30)33-34-29(35)40-18-25(36)31-21-11-9-10-20(17-21)28(38)39-15-6-2/h5,7-13,17,19,24H,1,6,14-16,18H2,2-4H3,(H,31,36)(H,32,37)/t24-/m1/s1
• InChIKey: ZKNHUHKSENKBLL-XMMPIXPASA-N
• XLogP: 5.93
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.14
LogP ≤ 5	5.93
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-[(1R)-1-[(2-chlorobenzoyl)amino]-3-methylbutyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The IUPAC name of propyl 3-[[2-[[5-[(1R)-1-[(2-chlorobenzoyl)amino]-3-methylbutyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 126370816) is propyl 3-[[2-[[5-[(1R)-1-[(2-chlorobenzoyl)amino]-3-methylbutyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

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

The canonical SMILES for propyl 3-[[2-[[5-[(1R)-1-[(2-chlorobenzoyl)amino]-3-methylbutyl]-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](CC(C)C)NC(=O)c1ccccc1Cl.

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

The InChIKey is ZKNHUHKSENKBLL-XMMPIXPASA-N. The full InChI is InChI=1S/C29H34ClN5O4S/c1-5-14-35-26(24(16-19(3)4)32-27(37)22-12-7-8-13-23(22)30)33-34-29(35)40-18-25(36)31-21-11-9-10-20(17-21)28(38)39-15-6-2/h5,7-13,17,19,24H,1,6,14-16,18H2,2-4H3,(H,31,36)(H,32,37)/t24-/m1/s1.

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

propyl 3-[[2-[[5-[(1R)-1-[(2-chlorobenzoyl)amino]-3-methylbutyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 584.14 g/mol, XLogP of 5.93, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 3-[[2-[[5-[(1R)-1-[(2-chlorobenzoyl)amino]-3-methylbutyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 126370816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).