methyl 5-[[amino(anilino)methylidene]amino]-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]pentanoate

C29H30N6O5 — CID 155281305

About methyl 5-[[amino(anilino)methylidene]amino]-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]pentanoate

methyl 5-[[amino(anilino)methylidene]amino]-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]pentanoate (PubChem CID 155281305) has the molecular formula C29H30N6O5 and a molecular weight of 542.60 g/mol. Its IUPAC name is methyl 5-[[amino(anilino)methylidene]amino]-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[[amino(anilino)methylidene]amino]-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]pentanoate
• PubChem CID: 155281305
• Molecular Formula: C29H30N6O5
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.23
• IUPAC Name: methyl 5-[[amino(anilino)methylidene]amino]-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]pentanoate
• SMILES: COC(=O)C(CCC/N=C(\N)Nc1ccccc1)NC(=O)N(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C29H30N6O5/c1-40-27(38)24(17-10-18-31-28(30)32-21-13-6-3-7-14-21)33-29(39)34(19-20-11-4-2-5-12-20)35-25(36)22-15-8-9-16-23(22)26(35)37/h2-9,11-16,24H,10,17-19H2,1H3,(H,33,39)(H3,30,31,32)
• InChIKey: LOEIWAUYJPQQMS-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 146.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[amino(anilino)methylidene]amino]-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]pentanoate?

The IUPAC name of methyl 5-[[amino(anilino)methylidene]amino]-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]pentanoate (CID 155281305) is methyl 5-[[amino(anilino)methylidene]amino]-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]pentanoate.

What is the SMILES notation for methyl 5-[[amino(anilino)methylidene]amino]-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]pentanoate?

The canonical SMILES for methyl 5-[[amino(anilino)methylidene]amino]-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]pentanoate is COC(=O)C(CCC/N=C(\N)Nc1ccccc1)NC(=O)N(Cc1ccccc1)N1C(=O)c2ccccc2C1=O.

What is the InChIKey of methyl 5-[[amino(anilino)methylidene]amino]-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]pentanoate?

The InChIKey is LOEIWAUYJPQQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O5/c1-40-27(38)24(17-10-18-31-28(30)32-21-13-6-3-7-14-21)33-29(39)34(19-20-11-4-2-5-12-20)35-25(36)22-15-8-9-16-23(22)26(35)37/h2-9,11-16,24H,10,17-19H2,1H3,(H,33,39)(H3,30,31,32).

What are the key properties of methyl 5-[[amino(anilino)methylidene]amino]-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]pentanoate?

methyl 5-[[amino(anilino)methylidene]amino]-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]pentanoate has a molecular weight of 542.60 g/mol, XLogP of 3.16, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[amino(anilino)methylidene]amino]-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]pentanoate is sourced from PubChem (CID 155281305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).