tert-butyl 2-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate

C39H59N3O6S — CID 18031670

About tert-butyl 2-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18031670) has the molecular formula C39H59N3O6S and a molecular weight of 697.98 g/mol. Its IUPAC name is tert-butyl 2-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18031670
• Molecular Formula: C39H59N3O6S
• Molecular Weight: 697.98 g/mol
• Exact Mass: 697.41
• IUPAC Name: tert-butyl 2-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: CCCCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(C)c1
• InChI: InChI=1S/C39H59N3O6S/c1-10-11-12-13-17-24-42(35(44)31(23-25-49-9)41-37(46)48-39(6,7)8)33(30-22-18-19-28(2)26-30)34(43)40-32(36(45)47-38(3,4)5)27-29-20-15-14-16-21-29/h14-16,18-22,26,31-33H,10-13,17,23-25,27H2,1-9H3,(H,40,43)(H,41,46)
• InChIKey: PAKUYCXICZMAEJ-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.98
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18031670) is tert-butyl 2-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate is CCCCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(C)c1.

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

The InChIKey is PAKUYCXICZMAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H59N3O6S/c1-10-11-12-13-17-24-42(35(44)31(23-25-49-9)41-37(46)48-39(6,7)8)33(30-22-18-19-28(2)26-30)34(43)40-32(36(45)47-38(3,4)5)27-29-20-15-14-16-21-29/h14-16,18-22,26,31-33H,10-13,17,23-25,27H2,1-9H3,(H,40,43)(H,41,46).

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

tert-butyl 2-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 697.98 g/mol, XLogP of 7.55, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18031670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).