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

C40H57N3O6 — CID 18043130

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

tert-butyl 2-[[2-(4-ethynylphenyl)-2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18043130) has the molecular formula C40H57N3O6 and a molecular weight of 675.91 g/mol. Its IUPAC name is tert-butyl 2-[[2-(4-ethynylphenyl)-2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(4-ethynylphenyl)-2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18043130
• Molecular Formula: C40H57N3O6
• Molecular Weight: 675.91 g/mol
• Exact Mass: 675.42
• IUPAC Name: tert-butyl 2-[[2-(4-ethynylphenyl)-2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-3-phenylpropanoate
• SMILES: C#Cc1ccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(CCCCCCC)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc1
• InChI: InChI=1S/C40H57N3O6/c1-11-13-14-15-19-26-43(36(45)33(28(3)4)42-38(47)49-40(8,9)10)34(31-24-22-29(12-2)23-25-31)35(44)41-32(37(46)48-39(5,6)7)27-30-20-17-16-18-21-30/h2,16-18,20-25,28,32-34H,11,13-15,19,26-27H2,1,3-10H3,(H,41,44)(H,42,47)
• InChIKey: JOTKIJRVBSYOTL-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.91
LogP ≤ 5	7.13
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-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-(4-ethynylphenyl)-2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-3-phenylpropanoate (CID 18043130) is tert-butyl 2-[[2-(4-ethynylphenyl)-2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-3-phenylpropanoate.

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

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

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

The InChIKey is JOTKIJRVBSYOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H57N3O6/c1-11-13-14-15-19-26-43(36(45)33(28(3)4)42-38(47)49-40(8,9)10)34(31-24-22-29(12-2)23-25-31)35(44)41-32(37(46)48-39(5,6)7)27-30-20-17-16-18-21-30/h2,16-18,20-25,28,32-34H,11,13-15,19,26-27H2,1,3-10H3,(H,41,44)(H,42,47).

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

tert-butyl 2-[[2-(4-ethynylphenyl)-2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 675.91 g/mol, XLogP of 7.13, 16 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-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18043130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).