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

C28H33N5O4S — CID 126359015

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

ethyl 4-[[2-[[5-[(1S)-2-methyl-1-[(4-methylbenzoyl)amino]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 126359015) has the molecular formula C28H33N5O4S and a molecular weight of 535.67 g/mol. Its IUPAC name is ethyl 4-[[2-[[5-[(1S)-2-methyl-1-[(4-methylbenzoyl)amino]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[[5-[(1S)-2-methyl-1-[(4-methylbenzoyl)amino]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 126359015
• Molecular Formula: C28H33N5O4S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.23
• IUPAC Name: ethyl 4-[[2-[[5-[(1S)-2-methyl-1-[(4-methylbenzoyl)amino]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C
• InChI: InChI=1S/C28H33N5O4S/c1-6-16-33-25(24(18(3)4)30-26(35)20-10-8-19(5)9-11-20)31-32-28(33)38-17-23(34)29-22-14-12-21(13-15-22)27(36)37-7-2/h6,8-15,18,24H,1,7,16-17H2,2-5H3,(H,29,34)(H,30,35)/t24-/m0/s1
• InChIKey: KRXFUKHBSQFMKM-DEOSSOPVSA-N
• XLogP: 4.81
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	4.81
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 4-[[2-[[5-[(1S)-2-methyl-1-[(4-methylbenzoyl)amino]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[[5-[(1S)-2-methyl-1-[(4-methylbenzoyl)amino]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 126359015) is ethyl 4-[[2-[[5-[(1S)-2-methyl-1-[(4-methylbenzoyl)amino]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[2-[[5-[(1S)-2-methyl-1-[(4-methylbenzoyl)amino]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C.

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

The InChIKey is KRXFUKHBSQFMKM-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H33N5O4S/c1-6-16-33-25(24(18(3)4)30-26(35)20-10-8-19(5)9-11-20)31-32-28(33)38-17-23(34)29-22-14-12-21(13-15-22)27(36)37-7-2/h6,8-15,18,24H,1,7,16-17H2,2-5H3,(H,29,34)(H,30,35)/t24-/m0/s1.

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

ethyl 4-[[2-[[5-[(1S)-2-methyl-1-[(4-methylbenzoyl)amino]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 535.67 g/mol, XLogP of 4.81, 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-[(1S)-2-methyl-1-[(4-methylbenzoyl)amino]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 126359015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).