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

C27H30ClN5O4S — CID 126359517

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

ethyl 3-[[2-[[5-[(1S)-1-[(2-chlorobenzoyl)amino]-2-methylpropyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 126359517) has the molecular formula C27H30ClN5O4S and a molecular weight of 556.09 g/mol. Its IUPAC name is ethyl 3-[[2-[[5-[(1S)-1-[(2-chlorobenzoyl)amino]-2-methylpropyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[[5-[(1S)-1-[(2-chlorobenzoyl)amino]-2-methylpropyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 126359517
• Molecular Formula: C27H30ClN5O4S
• Molecular Weight: 556.09 g/mol
• Exact Mass: 555.17
• IUPAC Name: ethyl 3-[[2-[[5-[(1S)-1-[(2-chlorobenzoyl)amino]-2-methylpropyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCC)c2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C
• InChI: InChI=1S/C27H30ClN5O4S/c1-5-14-33-24(23(17(3)4)30-25(35)20-12-7-8-13-21(20)28)31-32-27(33)38-16-22(34)29-19-11-9-10-18(15-19)26(36)37-6-2/h5,7-13,15,17,23H,1,6,14,16H2,2-4H3,(H,29,34)(H,30,35)/t23-/m0/s1
• InChIKey: WCTHGNBZMVNWLS-QHCPKHFHSA-N
• XLogP: 5.15
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.09
LogP ≤ 5	5.15
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 ethyl 3-[[2-[[5-[(1S)-1-[(2-chlorobenzoyl)amino]-2-methylpropyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The IUPAC name of ethyl 3-[[2-[[5-[(1S)-1-[(2-chlorobenzoyl)amino]-2-methylpropyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 126359517) is ethyl 3-[[2-[[5-[(1S)-1-[(2-chlorobenzoyl)amino]-2-methylpropyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

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

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

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

The InChIKey is WCTHGNBZMVNWLS-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H30ClN5O4S/c1-5-14-33-24(23(17(3)4)30-25(35)20-12-7-8-13-21(20)28)31-32-27(33)38-16-22(34)29-19-11-9-10-18(15-19)26(36)37-6-2/h5,7-13,15,17,23H,1,6,14,16H2,2-4H3,(H,29,34)(H,30,35)/t23-/m0/s1.

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

ethyl 3-[[2-[[5-[(1S)-1-[(2-chlorobenzoyl)amino]-2-methylpropyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 556.09 g/mol, XLogP of 5.15, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[[5-[(1S)-1-[(2-chlorobenzoyl)amino]-2-methylpropyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 126359517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).