propan-2-yl 3-[[2-[[4-ethyl-5-[(1R)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C27H32N6O6S — CID 126146084

About propan-2-yl 3-[[2-[[4-ethyl-5-[(1R)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

propan-2-yl 3-[[2-[[4-ethyl-5-[(1R)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 126146084) has the molecular formula C27H32N6O6S and a molecular weight of 568.66 g/mol. Its IUPAC name is propan-2-yl 3-[[2-[[4-ethyl-5-[(1R)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[[2-[[4-ethyl-5-[(1R)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 126146084
• Molecular Formula: C27H32N6O6S
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.21
• IUPAC Name: propan-2-yl 3-[[2-[[4-ethyl-5-[(1R)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(C)C
• InChI: InChI=1S/C27H32N6O6S/c1-6-32-24(23(16(2)3)29-25(35)18-9-8-12-21(14-18)33(37)38)30-31-27(32)40-15-22(34)28-20-11-7-10-19(13-20)26(36)39-17(4)5/h7-14,16-17,23H,6,15H2,1-5H3,(H,28,34)(H,29,35)/t23-/m1/s1
• InChIKey: OSVFFZGHMUXVQL-HSZRJFAPSA-N
• XLogP: 4.63
• TPSA: 158.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 3-[[2-[[4-ethyl-5-[(1R)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 126146084) is propan-2-yl 3-[[2-[[4-ethyl-5-[(1R)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

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

The canonical SMILES for propan-2-yl 3-[[2-[[4-ethyl-5-[(1R)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(C)C.

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

The InChIKey is OSVFFZGHMUXVQL-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H32N6O6S/c1-6-32-24(23(16(2)3)29-25(35)18-9-8-12-21(14-18)33(37)38)30-31-27(32)40-15-22(34)28-20-11-7-10-19(13-20)26(36)39-17(4)5/h7-14,16-17,23H,6,15H2,1-5H3,(H,28,34)(H,29,35)/t23-/m1/s1.

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

propan-2-yl 3-[[2-[[4-ethyl-5-[(1R)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 568.66 g/mol, XLogP of 4.63, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[[2-[[4-ethyl-5-[(1R)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 126146084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).