methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]-2-(2-methylphenyl)acetyl]amino]acetate

C28H45N3O6 — CID 18047617

About methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]-2-(2-methylphenyl)acetyl]amino]acetate

methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]-2-(2-methylphenyl)acetyl]amino]acetate (PubChem CID 18047617) has the molecular formula C28H45N3O6 and a molecular weight of 519.68 g/mol. Its IUPAC name is methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]-2-(2-methylphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]-2-(2-methylphenyl)acetyl]amino]acetate
• PubChem CID: 18047617
• Molecular Formula: C28H45N3O6
• Molecular Weight: 519.68 g/mol
• Exact Mass: 519.33
• IUPAC Name: methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]-2-(2-methylphenyl)acetyl]amino]acetate
• SMILES: CCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccccc1C
• InChI: InChI=1S/C28H45N3O6/c1-9-10-13-16-31(26(34)22(17-19(2)3)30-27(35)37-28(5,6)7)24(21-15-12-11-14-20(21)4)25(33)29-18-23(32)36-8/h11-12,14-15,19,22,24H,9-10,13,16-18H2,1-8H3,(H,29,33)(H,30,35)
• InChIKey: ZZQDSSFIFPKTFD-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.68
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]-2-(2-methylphenyl)acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]-2-(2-methylphenyl)acetyl]amino]acetate (CID 18047617) is methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]-2-(2-methylphenyl)acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]-2-(2-methylphenyl)acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]-2-(2-methylphenyl)acetyl]amino]acetate is CCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccccc1C.

What is the InChIKey of methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]-2-(2-methylphenyl)acetyl]amino]acetate?

The InChIKey is ZZQDSSFIFPKTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O6/c1-9-10-13-16-31(26(34)22(17-19(2)3)30-27(35)37-28(5,6)7)24(21-15-12-11-14-20(21)4)25(33)29-18-23(32)36-8/h11-12,14-15,19,22,24H,9-10,13,16-18H2,1-8H3,(H,29,33)(H,30,35).

What are the key properties of methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]-2-(2-methylphenyl)acetyl]amino]acetate?

methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]-2-(2-methylphenyl)acetyl]amino]acetate has a molecular weight of 519.68 g/mol, XLogP of 4.28, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]-2-(2-methylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18047617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).