tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate

C36H47N3O6S — CID 18027740

About tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18027740) has the molecular formula C36H47N3O6S and a molecular weight of 649.85 g/mol. Its IUPAC name is tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18027740
• Molecular Formula: C36H47N3O6S
• Molecular Weight: 649.85 g/mol
• Exact Mass: 649.32
• IUPAC Name: tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate
• SMILES: C#Cc1ccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(CC=C)C(=O)C(CCSC)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C36H47N3O6S/c1-10-22-39(32(41)28(21-23-46-9)38-34(43)45-36(6,7)8)30(27-19-17-25(11-2)18-20-27)31(40)37-29(33(42)44-35(3,4)5)24-26-15-13-12-14-16-26/h2,10,12-20,28-30H,1,21-24H2,3-9H3,(H,37,40)(H,38,43)
• InChIKey: UVXIORJKXPBXIV-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.85
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate (CID 18027740) is tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate is C#Cc1ccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(CC=C)C(=O)C(CCSC)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate?

The InChIKey is UVXIORJKXPBXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N3O6S/c1-10-22-39(32(41)28(21-23-46-9)38-34(43)45-36(6,7)8)30(27-19-17-25(11-2)18-20-27)31(40)37-29(33(42)44-35(3,4)5)24-26-15-13-12-14-16-26/h2,10,12-20,28-30H,1,21-24H2,3-9H3,(H,37,40)(H,38,43).

What are the key properties of tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 649.85 g/mol, XLogP of 5.44, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18027740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).