5-[2-(methylamino)ethylcarbamoyl]-2,4-bis[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoic acid

C31H52N4O9 — CID 131994884

About 5-[2-(methylamino)ethylcarbamoyl]-2,4-bis[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoic acid

5-[2-(methylamino)ethylcarbamoyl]-2,4-bis[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoic acid (PubChem CID 131994884) has the molecular formula C31H52N4O9 and a molecular weight of 624.78 g/mol. Its IUPAC name is 5-[2-(methylamino)ethylcarbamoyl]-2,4-bis[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoic acid.

Molecular Properties

• Compound Name: 5-[2-(methylamino)ethylcarbamoyl]-2,4-bis[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoic acid
• PubChem CID: 131994884
• Molecular Formula: C31H52N4O9
• Molecular Weight: 624.78 g/mol
• Exact Mass: 624.37
• IUPAC Name: 5-[2-(methylamino)ethylcarbamoyl]-2,4-bis[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoic acid
• SMILES: CNCCNC(=O)c1cc(C(=O)O)c(OCCCCCNC(=O)OC(C)(C)C)cc1OCCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H52N4O9/c1-30(2,3)43-28(39)34-14-10-8-12-18-41-24-21-25(23(27(37)38)20-22(24)26(36)33-17-16-32-7)42-19-13-9-11-15-35-29(40)44-31(4,5)6/h20-21,32H,8-19H2,1-7H3,(H,33,36)(H,34,39)(H,35,40)(H,37,38)
• InChIKey: NBSDJPXBQBNNSP-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 173.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.78
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(methylamino)ethylcarbamoyl]-2,4-bis[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoic acid?

The IUPAC name of 5-[2-(methylamino)ethylcarbamoyl]-2,4-bis[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoic acid (CID 131994884) is 5-[2-(methylamino)ethylcarbamoyl]-2,4-bis[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoic acid.

What is the SMILES notation for 5-[2-(methylamino)ethylcarbamoyl]-2,4-bis[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoic acid?

The canonical SMILES for 5-[2-(methylamino)ethylcarbamoyl]-2,4-bis[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoic acid is CNCCNC(=O)c1cc(C(=O)O)c(OCCCCCNC(=O)OC(C)(C)C)cc1OCCCCCNC(=O)OC(C)(C)C.

What is the InChIKey of 5-[2-(methylamino)ethylcarbamoyl]-2,4-bis[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoic acid?

The InChIKey is NBSDJPXBQBNNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52N4O9/c1-30(2,3)43-28(39)34-14-10-8-12-18-41-24-21-25(23(27(37)38)20-22(24)26(36)33-17-16-32-7)42-19-13-9-11-15-35-29(40)44-31(4,5)6/h20-21,32H,8-19H2,1-7H3,(H,33,36)(H,34,39)(H,35,40)(H,37,38).

What are the key properties of 5-[2-(methylamino)ethylcarbamoyl]-2,4-bis[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoic acid?

5-[2-(methylamino)ethylcarbamoyl]-2,4-bis[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoic acid has a molecular weight of 624.78 g/mol, XLogP of 4.48, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(methylamino)ethylcarbamoyl]-2,4-bis[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoic acid is sourced from PubChem (CID 131994884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).