tert-butyl 2-[[2-[hexyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate

C39H59N3O7 — CID 18048335

About tert-butyl 2-[[2-[hexyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[hexyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18048335) has the molecular formula C39H59N3O7 and a molecular weight of 681.92 g/mol. Its IUPAC name is tert-butyl 2-[[2-[hexyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[hexyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18048335
• Molecular Formula: C39H59N3O7
• Molecular Weight: 681.92 g/mol
• Exact Mass: 681.44
• IUPAC Name: tert-butyl 2-[[2-[hexyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: CCCCCCN(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)c1O
• InChI: InChI=1S/C39H59N3O7/c1-11-12-13-17-23-42(35(45)30(24-26(2)3)41-37(47)49-39(8,9)10)32(29-22-18-19-27(4)33(29)43)34(44)40-31(36(46)48-38(5,6)7)25-28-20-15-14-16-21-28/h14-16,18-22,26,30-32,43H,11-13,17,23-25H2,1-10H3,(H,40,44)(H,41,47)
• InChIKey: CYAWDJQNHOCNBJ-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 134.27 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	681.92
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[2-[hexyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18048335) is tert-butyl 2-[[2-[hexyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-[hexyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate is CCCCCCN(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)c1O.

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

The InChIKey is CYAWDJQNHOCNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H59N3O7/c1-11-12-13-17-23-42(35(45)30(24-26(2)3)41-37(47)49-39(8,9)10)32(29-22-18-19-27(4)33(29)43)34(44)40-31(36(46)48-38(5,6)7)25-28-20-15-14-16-21-28/h14-16,18-22,26,30-32,43H,11-13,17,23-25H2,1-10H3,(H,40,44)(H,41,47).

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

tert-butyl 2-[[2-[hexyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 681.92 g/mol, XLogP of 7.16, 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-[hexyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18048335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).