tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate

C38H56N4O7 — CID 18054065

About tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18054065) has the molecular formula C38H56N4O7 and a molecular weight of 680.89 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18054065
• Molecular Formula: C38H56N4O7
• Molecular Weight: 680.89 g/mol
• Exact Mass: 680.41
• IUPAC Name: tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: CCCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(C)c1C
• InChI: InChI=1S/C38H56N4O7/c1-10-11-12-16-22-42(34(45)29(24-31(39)43)41-36(47)49-38(7,8)9)32(28-21-17-18-25(2)26(28)3)33(44)40-30(35(46)48-37(4,5)6)23-27-19-14-13-15-20-27/h13-15,17-21,29-30,32H,10-12,16,22-24H2,1-9H3,(H2,39,43)(H,40,44)(H,41,47)
• InChIKey: JFBFGKOYEKIOSS-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 157.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.89
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
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-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18054065) is tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate is CCCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(C)c1C.

What is the InChIKey of tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?

The InChIKey is JFBFGKOYEKIOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N4O7/c1-10-11-12-16-22-42(34(45)29(24-31(39)43)41-36(47)49-38(7,8)9)32(28-21-17-18-25(2)26(28)3)33(44)40-30(35(46)48-37(4,5)6)23-27-19-14-13-15-20-27/h13-15,17-21,29-30,32H,10-12,16,22-24H2,1-9H3,(H2,39,43)(H,40,44)(H,41,47).

What are the key properties of tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 680.89 g/mol, XLogP of 5.59, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18054065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).