methyl 3-[[(2R)-5-amino-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentanoyl]amino]benzoate

C38H37N3O6 — CID 59860590

About methyl 3-[[(2R)-5-amino-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentanoyl]amino]benzoate

methyl 3-[[(2R)-5-amino-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentanoyl]amino]benzoate (PubChem CID 59860590) has the molecular formula C38H37N3O6 and a molecular weight of 631.73 g/mol. Its IUPAC name is methyl 3-[[(2R)-5-amino-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentanoyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[(2R)-5-amino-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentanoyl]amino]benzoate
• PubChem CID: 59860590
• Molecular Formula: C38H37N3O6
• Molecular Weight: 631.73 g/mol
• Exact Mass: 631.27
• IUPAC Name: methyl 3-[[(2R)-5-amino-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentanoyl]amino]benzoate
• SMILES: C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCN)C(=O)Nc2cccc(C(=O)OC)c2)ccc2ccccc12
• InChI: InChI=1S/C38H37N3O6/c1-3-22-46-32-19-17-25-10-4-6-14-29(25)35(32)36-30-15-7-5-11-26(30)18-20-33(36)47-24-34(42)41-31(16-9-21-39)37(43)40-28-13-8-12-27(23-28)38(44)45-2/h3-8,10-15,17-20,23,31H,1,9,16,21-22,24,39H2,2H3,(H,40,43)(H,41,42)/t31-/m1/s1
• InChIKey: JVNMVZWSHJOULF-WJOKGBTCSA-N
• XLogP: 6.25
• TPSA: 128.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.73
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R)-5-amino-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentanoyl]amino]benzoate?

The IUPAC name of methyl 3-[[(2R)-5-amino-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentanoyl]amino]benzoate (CID 59860590) is methyl 3-[[(2R)-5-amino-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentanoyl]amino]benzoate.

What is the SMILES notation for methyl 3-[[(2R)-5-amino-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentanoyl]amino]benzoate?

The canonical SMILES for methyl 3-[[(2R)-5-amino-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentanoyl]amino]benzoate is C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCN)C(=O)Nc2cccc(C(=O)OC)c2)ccc2ccccc12.

What is the InChIKey of methyl 3-[[(2R)-5-amino-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentanoyl]amino]benzoate?

The InChIKey is JVNMVZWSHJOULF-WJOKGBTCSA-N. The full InChI is InChI=1S/C38H37N3O6/c1-3-22-46-32-19-17-25-10-4-6-14-29(25)35(32)36-30-15-7-5-11-26(30)18-20-33(36)47-24-34(42)41-31(16-9-21-39)37(43)40-28-13-8-12-27(23-28)38(44)45-2/h3-8,10-15,17-20,23,31H,1,9,16,21-22,24,39H2,2H3,(H,40,43)(H,41,42)/t31-/m1/s1.

What are the key properties of methyl 3-[[(2R)-5-amino-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentanoyl]amino]benzoate?

methyl 3-[[(2R)-5-amino-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentanoyl]amino]benzoate has a molecular weight of 631.73 g/mol, XLogP of 6.25, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(2R)-5-amino-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentanoyl]amino]benzoate is sourced from PubChem (CID 59860590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).