ethyl 3-[[2-(4-ethynylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate

C29H43N3O6S — CID 18059661

About ethyl 3-[[2-(4-ethynylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate

ethyl 3-[[2-(4-ethynylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate (PubChem CID 18059661) has the molecular formula C29H43N3O6S and a molecular weight of 561.75 g/mol. Its IUPAC name is ethyl 3-[[2-(4-ethynylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(4-ethynylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate
• PubChem CID: 18059661
• Molecular Formula: C29H43N3O6S
• Molecular Weight: 561.75 g/mol
• Exact Mass: 561.29
• IUPAC Name: ethyl 3-[[2-(4-ethynylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate
• SMILES: C#Cc1ccc(C(C(=O)NCCC(=O)OCC)N(CCCCCC)C(=O)C(CS)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C29H43N3O6S/c1-7-10-11-12-19-32(27(35)23(20-39)31-28(36)38-29(4,5)6)25(22-15-13-21(8-2)14-16-22)26(34)30-18-17-24(33)37-9-3/h2,13-16,23,25,39H,7,9-12,17-20H2,1,3-6H3,(H,30,34)(H,31,36)
• InChIKey: OCQAOKISSDWERK-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 114.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.75
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(4-ethynylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-(4-ethynylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate (CID 18059661) is ethyl 3-[[2-(4-ethynylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-(4-ethynylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-(4-ethynylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate is C#Cc1ccc(C(C(=O)NCCC(=O)OCC)N(CCCCCC)C(=O)C(CS)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of ethyl 3-[[2-(4-ethynylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate?

The InChIKey is OCQAOKISSDWERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O6S/c1-7-10-11-12-19-32(27(35)23(20-39)31-28(36)38-29(4,5)6)25(22-15-13-21(8-2)14-16-22)26(34)30-18-17-24(33)37-9-3/h2,13-16,23,25,39H,7,9-12,17-20H2,1,3-6H3,(H,30,34)(H,31,36).

What are the key properties of ethyl 3-[[2-(4-ethynylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate?

ethyl 3-[[2-(4-ethynylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate has a molecular weight of 561.75 g/mol, XLogP of 4.01, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(4-ethynylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 18059661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).