tert-butyl 2-[[2-(3-ethenylphenyl)-2-[ethynyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate

C36H47N3O6 — CID 18044300

About tert-butyl 2-[[2-(3-ethenylphenyl)-2-[ethynyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-(3-ethenylphenyl)-2-[ethynyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18044300) has the molecular formula C36H47N3O6 and a molecular weight of 617.79 g/mol. Its IUPAC name is tert-butyl 2-[[2-(3-ethenylphenyl)-2-[ethynyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(3-ethenylphenyl)-2-[ethynyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18044300
• Molecular Formula: C36H47N3O6
• Molecular Weight: 617.79 g/mol
• Exact Mass: 617.35
• IUPAC Name: tert-butyl 2-[[2-(3-ethenylphenyl)-2-[ethynyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate
• SMILES: C#CN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(C=C)c1
• InChI: InChI=1S/C36H47N3O6/c1-11-25-19-16-20-27(22-25)30(39(12-2)32(41)28(21-24(3)4)38-34(43)45-36(8,9)10)31(40)37-29(33(42)44-35(5,6)7)23-26-17-14-13-15-18-26/h2,11,13-20,22,24,28-30H,1,21,23H2,3-10H3,(H,37,40)(H,38,43)
• InChIKey: MMDGBMRVHQVMMT-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.79
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(3-ethenylphenyl)-2-[ethynyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-(3-ethenylphenyl)-2-[ethynyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate (CID 18044300) is tert-butyl 2-[[2-(3-ethenylphenyl)-2-[ethynyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-(3-ethenylphenyl)-2-[ethynyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-(3-ethenylphenyl)-2-[ethynyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate is C#CN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(C=C)c1.

What is the InChIKey of tert-butyl 2-[[2-(3-ethenylphenyl)-2-[ethynyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate?

The InChIKey is MMDGBMRVHQVMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N3O6/c1-11-25-19-16-20-27(22-25)30(39(12-2)32(41)28(21-24(3)4)38-34(43)45-36(8,9)10)31(40)37-29(33(42)44-35(5,6)7)23-26-17-14-13-15-18-26/h2,11,13-20,22,24,28-30H,1,21,23H2,3-10H3,(H,37,40)(H,38,43).

What are the key properties of tert-butyl 2-[[2-(3-ethenylphenyl)-2-[ethynyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-(3-ethenylphenyl)-2-[ethynyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 617.79 g/mol, XLogP of 5.80, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(3-ethenylphenyl)-2-[ethynyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18044300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).