11-[2-[N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]-C-[(2-methoxyphenyl)carbamoyl]carbonimidoyl]-4-oxoquinazolin-3-yl]undecanoic acid

C40H52N6O7S — CID 59800119

About 11-[2-[N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]-C-[(2-methoxyphenyl)carbamoyl]carbonimidoyl]-4-oxoquinazolin-3-yl]undecanoic acid

11-[2-[N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]-C-[(2-methoxyphenyl)carbamoyl]carbonimidoyl]-4-oxoquinazolin-3-yl]undecanoic acid (PubChem CID 59800119) has the molecular formula C40H52N6O7S and a molecular weight of 760.96 g/mol. Its IUPAC name is 11-[2-[N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]-C-[(2-methoxyphenyl)carbamoyl]carbonimidoyl]-4-oxoquinazolin-3-yl]undecanoic acid.

Molecular Properties

• Compound Name: 11-[2-[N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]-C-[(2-methoxyphenyl)carbamoyl]carbonimidoyl]-4-oxoquinazolin-3-yl]undecanoic acid
• PubChem CID: 59800119
• Molecular Formula: C40H52N6O7S
• Molecular Weight: 760.96 g/mol
• Exact Mass: 760.36
• IUPAC Name: 11-[2-[N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]-C-[(2-methoxyphenyl)carbamoyl]carbonimidoyl]-4-oxoquinazolin-3-yl]undecanoic acid
• SMILES: CCN(CCNS(C)(=O)=O)c1ccc(/N=C(\C(=O)Nc2ccccc2OC)c2nc3ccccc3c(=O)n2CCCCCCCCCCC(=O)O)c(C)c1
• InChI: InChI=1S/C40H52N6O7S/c1-5-45(27-25-41-54(4,51)52)30-23-24-32(29(2)28-30)42-37(39(49)44-34-20-15-16-21-35(34)53-3)38-43-33-19-14-13-18-31(33)40(50)46(38)26-17-11-9-7-6-8-10-12-22-36(47)48/h13-16,18-21,23-24,28,41H,5-12,17,22,25-27H2,1-4H3,(H,44,49)(H,47,48)/b42-37-
• InChIKey: AAOCYYVSAKQIET-POTMTVGHSA-N
• XLogP: 6.44
• TPSA: 172.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.96
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[2-[N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]-C-[(2-methoxyphenyl)carbamoyl]carbonimidoyl]-4-oxoquinazolin-3-yl]undecanoic acid?

The IUPAC name of 11-[2-[N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]-C-[(2-methoxyphenyl)carbamoyl]carbonimidoyl]-4-oxoquinazolin-3-yl]undecanoic acid (CID 59800119) is 11-[2-[N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]-C-[(2-methoxyphenyl)carbamoyl]carbonimidoyl]-4-oxoquinazolin-3-yl]undecanoic acid.

What is the SMILES notation for 11-[2-[N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]-C-[(2-methoxyphenyl)carbamoyl]carbonimidoyl]-4-oxoquinazolin-3-yl]undecanoic acid?

The canonical SMILES for 11-[2-[N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]-C-[(2-methoxyphenyl)carbamoyl]carbonimidoyl]-4-oxoquinazolin-3-yl]undecanoic acid is CCN(CCNS(C)(=O)=O)c1ccc(/N=C(\C(=O)Nc2ccccc2OC)c2nc3ccccc3c(=O)n2CCCCCCCCCCC(=O)O)c(C)c1.

What is the InChIKey of 11-[2-[N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]-C-[(2-methoxyphenyl)carbamoyl]carbonimidoyl]-4-oxoquinazolin-3-yl]undecanoic acid?

The InChIKey is AAOCYYVSAKQIET-POTMTVGHSA-N. The full InChI is InChI=1S/C40H52N6O7S/c1-5-45(27-25-41-54(4,51)52)30-23-24-32(29(2)28-30)42-37(39(49)44-34-20-15-16-21-35(34)53-3)38-43-33-19-14-13-18-31(33)40(50)46(38)26-17-11-9-7-6-8-10-12-22-36(47)48/h13-16,18-21,23-24,28,41H,5-12,17,22,25-27H2,1-4H3,(H,44,49)(H,47,48)/b42-37-.

What are the key properties of 11-[2-[N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]-C-[(2-methoxyphenyl)carbamoyl]carbonimidoyl]-4-oxoquinazolin-3-yl]undecanoic acid?

11-[2-[N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]-C-[(2-methoxyphenyl)carbamoyl]carbonimidoyl]-4-oxoquinazolin-3-yl]undecanoic acid has a molecular weight of 760.96 g/mol, XLogP of 6.44, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[2-[N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]-C-[(2-methoxyphenyl)carbamoyl]carbonimidoyl]-4-oxoquinazolin-3-yl]undecanoic acid is sourced from PubChem (CID 59800119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).