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

C26H35N3O6S — CID 18056526

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

ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate (PubChem CID 18056526) has the molecular formula C26H35N3O6S and a molecular weight of 517.65 g/mol. Its IUPAC name is ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate
• PubChem CID: 18056526
• Molecular Formula: C26H35N3O6S
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.22
• IUPAC Name: ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate
• SMILES: C#Cc1ccc(C(C(=O)NCCC(=O)OCC)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C2CC2)cc1
• InChI: InChI=1S/C26H35N3O6S/c1-6-17-8-10-18(11-9-17)22(23(31)27-15-14-21(30)34-7-2)29(19-12-13-19)24(32)20(16-36)28-25(33)35-26(3,4)5/h1,8-11,19-20,22,36H,7,12-16H2,2-5H3,(H,27,31)(H,28,33)
• InChIKey: ZWFDFVGJAOUAIG-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 114.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate (CID 18056526) is ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate is C#Cc1ccc(C(C(=O)NCCC(=O)OCC)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C2CC2)cc1.

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

The InChIKey is ZWFDFVGJAOUAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O6S/c1-6-17-8-10-18(11-9-17)22(23(31)27-15-14-21(30)34-7-2)29(19-12-13-19)24(32)20(16-36)28-25(33)35-26(3,4)5/h1,8-11,19-20,22,36H,7,12-16H2,2-5H3,(H,27,31)(H,28,33).

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

ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate has a molecular weight of 517.65 g/mol, XLogP of 2.59, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18056526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).