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

C42H61N3O6 — CID 18049115

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

tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18049115) has the molecular formula C42H61N3O6 and a molecular weight of 703.97 g/mol. Its IUPAC name is tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18049115
• Molecular Formula: C42H61N3O6
• Molecular Weight: 703.97 g/mol
• Exact Mass: 703.46
• IUPAC Name: tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]-3-phenylpropanoate
• SMILES: C#Cc1ccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(CCCCCCCC)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C42H61N3O6/c1-11-13-14-15-16-20-27-45(38(47)34(28-30(3)4)44-40(49)51-42(8,9)10)36(33-25-23-31(12-2)24-26-33)37(46)43-35(39(48)50-41(5,6)7)29-32-21-18-17-19-22-32/h2,17-19,21-26,30,34-36H,11,13-16,20,27-29H2,1,3-10H3,(H,43,46)(H,44,49)
• InChIKey: GHVLOSNVAFUDJY-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.97
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]-3-phenylpropanoate (CID 18049115) is tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]-3-phenylpropanoate.

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

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

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

The InChIKey is GHVLOSNVAFUDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H61N3O6/c1-11-13-14-15-16-20-27-45(38(47)34(28-30(3)4)44-40(49)51-42(8,9)10)36(33-25-23-31(12-2)24-26-33)37(46)43-35(39(48)50-41(5,6)7)29-32-21-18-17-19-22-32/h2,17-19,21-26,30,34-36H,11,13-16,20,27-29H2,1,3-10H3,(H,43,46)(H,44,49).

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

tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 703.97 g/mol, XLogP of 7.91, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18049115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).