methyl 2-[[(2R)-6-amino-2-[4-[1-(3-ethoxy-7H-benzo[7]annulen-4-yl)naphthalen-2-yl]oxybutanoylamino]hexanoyl]amino]butanoate

C38H47N3O6 — CID 142199984

About methyl 2-[[(2R)-6-amino-2-[4-[1-(3-ethoxy-7H-benzo[7]annulen-4-yl)naphthalen-2-yl]oxybutanoylamino]hexanoyl]amino]butanoate

methyl 2-[[(2R)-6-amino-2-[4-[1-(3-ethoxy-7H-benzo[7]annulen-4-yl)naphthalen-2-yl]oxybutanoylamino]hexanoyl]amino]butanoate (PubChem CID 142199984) has the molecular formula C38H47N3O6 and a molecular weight of 641.81 g/mol. Its IUPAC name is methyl 2-[[(2R)-6-amino-2-[4-[1-(3-ethoxy-7H-benzo[7]annulen-4-yl)naphthalen-2-yl]oxybutanoylamino]hexanoyl]amino]butanoate.

Molecular Properties

• Compound Name: methyl 2-[[(2R)-6-amino-2-[4-[1-(3-ethoxy-7H-benzo[7]annulen-4-yl)naphthalen-2-yl]oxybutanoylamino]hexanoyl]amino]butanoate
• PubChem CID: 142199984
• Molecular Formula: C38H47N3O6
• Molecular Weight: 641.81 g/mol
• Exact Mass: 641.35
• IUPAC Name: methyl 2-[[(2R)-6-amino-2-[4-[1-(3-ethoxy-7H-benzo[7]annulen-4-yl)naphthalen-2-yl]oxybutanoylamino]hexanoyl]amino]butanoate
• SMILES: CCOc1ccc2c(c1-c1c(OCCCC(=O)N[C@H](CCCCN)C(=O)NC(CC)C(=O)OC)ccc3ccccc13)C=CCC=C2
• InChI: InChI=1S/C38H47N3O6/c1-4-30(38(44)45-3)41-37(43)31(18-11-12-24-39)40-34(42)19-13-25-47-33-23-21-27-15-9-10-17-29(27)36(33)35-28-16-8-6-7-14-26(28)20-22-32(35)46-5-2/h7-10,14-17,20-23,30-31H,4-6,11-13,18-19,24-25,39H2,1-3H3,(H,40,42)(H,41,43)/t30?,31-/m1/s1
• InChIKey: ZPMKILRPENRTMW-NLIBRCFJSA-N
• XLogP: 6.18
• TPSA: 128.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.81
LogP ≤ 5	6.18
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 methyl 2-[[(2R)-6-amino-2-[4-[1-(3-ethoxy-7H-benzo[7]annulen-4-yl)naphthalen-2-yl]oxybutanoylamino]hexanoyl]amino]butanoate?

The IUPAC name of methyl 2-[[(2R)-6-amino-2-[4-[1-(3-ethoxy-7H-benzo[7]annulen-4-yl)naphthalen-2-yl]oxybutanoylamino]hexanoyl]amino]butanoate (CID 142199984) is methyl 2-[[(2R)-6-amino-2-[4-[1-(3-ethoxy-7H-benzo[7]annulen-4-yl)naphthalen-2-yl]oxybutanoylamino]hexanoyl]amino]butanoate.

What is the SMILES notation for methyl 2-[[(2R)-6-amino-2-[4-[1-(3-ethoxy-7H-benzo[7]annulen-4-yl)naphthalen-2-yl]oxybutanoylamino]hexanoyl]amino]butanoate?

The canonical SMILES for methyl 2-[[(2R)-6-amino-2-[4-[1-(3-ethoxy-7H-benzo[7]annulen-4-yl)naphthalen-2-yl]oxybutanoylamino]hexanoyl]amino]butanoate is CCOc1ccc2c(c1-c1c(OCCCC(=O)N[C@H](CCCCN)C(=O)NC(CC)C(=O)OC)ccc3ccccc13)C=CCC=C2.

What is the InChIKey of methyl 2-[[(2R)-6-amino-2-[4-[1-(3-ethoxy-7H-benzo[7]annulen-4-yl)naphthalen-2-yl]oxybutanoylamino]hexanoyl]amino]butanoate?

The InChIKey is ZPMKILRPENRTMW-NLIBRCFJSA-N. The full InChI is InChI=1S/C38H47N3O6/c1-4-30(38(44)45-3)41-37(43)31(18-11-12-24-39)40-34(42)19-13-25-47-33-23-21-27-15-9-10-17-29(27)36(33)35-28-16-8-6-7-14-26(28)20-22-32(35)46-5-2/h7-10,14-17,20-23,30-31H,4-6,11-13,18-19,24-25,39H2,1-3H3,(H,40,42)(H,41,43)/t30?,31-/m1/s1.

What are the key properties of methyl 2-[[(2R)-6-amino-2-[4-[1-(3-ethoxy-7H-benzo[7]annulen-4-yl)naphthalen-2-yl]oxybutanoylamino]hexanoyl]amino]butanoate?

methyl 2-[[(2R)-6-amino-2-[4-[1-(3-ethoxy-7H-benzo[7]annulen-4-yl)naphthalen-2-yl]oxybutanoylamino]hexanoyl]amino]butanoate has a molecular weight of 641.81 g/mol, XLogP of 6.18, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2R)-6-amino-2-[4-[1-(3-ethoxy-7H-benzo[7]annulen-4-yl)naphthalen-2-yl]oxybutanoylamino]hexanoyl]amino]butanoate is sourced from PubChem (CID 142199984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).