ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate

C26H39N3O6S — CID 18056676

About ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate (PubChem CID 18056676) has the molecular formula C26H39N3O6S and a molecular weight of 521.68 g/mol. Its IUPAC name is ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate
• PubChem CID: 18056676
• Molecular Formula: C26H39N3O6S
• Molecular Weight: 521.68 g/mol
• Exact Mass: 521.26
• IUPAC Name: ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1cc(C)ccc1C)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C1CC1
• InChI: InChI=1S/C26H39N3O6S/c1-7-34-21(30)12-13-27-23(31)22(19-14-16(2)8-9-17(19)3)29(18-10-11-18)24(32)20(15-36)28-25(33)35-26(4,5)6/h8-9,14,18,20,22,36H,7,10-13,15H2,1-6H3,(H,27,31)(H,28,33)
• InChIKey: DCECAPWINVLCBF-UHFFFAOYSA-N
• XLogP: 3.23
• 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	521.68
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', '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-(2,5-dimethylphenyl)acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate (CID 18056676) is ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1cc(C)ccc1C)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C1CC1.

What is the InChIKey of ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate?

The InChIKey is DCECAPWINVLCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O6S/c1-7-34-21(30)12-13-27-23(31)22(19-14-16(2)8-9-17(19)3)29(18-10-11-18)24(32)20(15-36)28-25(33)35-26(4,5)6/h8-9,14,18,20,22,36H,7,10-13,15H2,1-6H3,(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-(2,5-dimethylphenyl)acetyl]amino]propanoate?

ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate has a molecular weight of 521.68 g/mol, XLogP of 3.23, 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-(2,5-dimethylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18056676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).