methyl 2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-pentylamino]-2-(3-methylphenyl)acetyl]amino]acetate

C27H43N3O6 — CID 18041932

About methyl 2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-pentylamino]-2-(3-methylphenyl)acetyl]amino]acetate

methyl 2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-pentylamino]-2-(3-methylphenyl)acetyl]amino]acetate (PubChem CID 18041932) has the molecular formula C27H43N3O6 and a molecular weight of 505.66 g/mol. Its IUPAC name is methyl 2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-pentylamino]-2-(3-methylphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-pentylamino]-2-(3-methylphenyl)acetyl]amino]acetate
• PubChem CID: 18041932
• Molecular Formula: C27H43N3O6
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.32
• IUPAC Name: methyl 2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-pentylamino]-2-(3-methylphenyl)acetyl]amino]acetate
• SMILES: CCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NCC(=O)OC)c1cccc(C)c1
• InChI: InChI=1S/C27H43N3O6/c1-9-10-11-15-30(25(33)22(18(2)3)29-26(34)36-27(5,6)7)23(20-14-12-13-19(4)16-20)24(32)28-17-21(31)35-8/h12-14,16,18,22-23H,9-11,15,17H2,1-8H3,(H,28,32)(H,29,34)
• InChIKey: AXWZMYVFXCMESK-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	3.89
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-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-pentylamino]-2-(3-methylphenyl)acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-pentylamino]-2-(3-methylphenyl)acetyl]amino]acetate (CID 18041932) is methyl 2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-pentylamino]-2-(3-methylphenyl)acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-pentylamino]-2-(3-methylphenyl)acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-pentylamino]-2-(3-methylphenyl)acetyl]amino]acetate is CCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NCC(=O)OC)c1cccc(C)c1.

What is the InChIKey of methyl 2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-pentylamino]-2-(3-methylphenyl)acetyl]amino]acetate?

The InChIKey is AXWZMYVFXCMESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O6/c1-9-10-11-15-30(25(33)22(18(2)3)29-26(34)36-27(5,6)7)23(20-14-12-13-19(4)16-20)24(32)28-17-21(31)35-8/h12-14,16,18,22-23H,9-11,15,17H2,1-8H3,(H,28,32)(H,29,34).

What are the key properties of methyl 2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-pentylamino]-2-(3-methylphenyl)acetyl]amino]acetate?

methyl 2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-pentylamino]-2-(3-methylphenyl)acetyl]amino]acetate has a molecular weight of 505.66 g/mol, XLogP of 3.89, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-pentylamino]-2-(3-methylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18041932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).