N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide

C34H42N4O8S — CID 5091677

About N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide

N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 5091677) has the molecular formula C34H42N4O8S and a molecular weight of 666.80 g/mol. Its IUPAC name is N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 5091677
• Molecular Formula: C34H42N4O8S
• Molecular Weight: 666.80 g/mol
• Exact Mass: 666.27
• IUPAC Name: N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N(CCO)CCOC2CC(C(C)C)C=C(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)O2)cc1
• InChI: InChI=1S/C34H42N4O8S/c1-23(2)26-20-31(34(41)36-22-24-8-10-25(11-9-24)33(40)37-30-7-5-4-6-29(30)35)46-32(21-26)45-19-17-38(16-18-39)47(42,43)28-14-12-27(44-3)13-15-28/h4-15,20,23,26,32,39H,16-19,21-22,35H2,1-3H3,(H,36,41)(H,37,40)
• InChIKey: QTHFZCICSMPRSI-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 169.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.80
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide (CID 5091677) is N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide.

What is the SMILES notation for N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide is COc1ccc(S(=O)(=O)N(CCO)CCOC2CC(C(C)C)C=C(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)O2)cc1.

What is the InChIKey of N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is QTHFZCICSMPRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O8S/c1-23(2)26-20-31(34(41)36-22-24-8-10-25(11-9-24)33(40)37-30-7-5-4-6-29(30)35)46-32(21-26)45-19-17-38(16-18-39)47(42,43)28-14-12-27(44-3)13-15-28/h4-15,20,23,26,32,39H,16-19,21-22,35H2,1-3H3,(H,36,41)(H,37,40).

What are the key properties of N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide?

N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 666.80 g/mol, XLogP of 3.75, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 5091677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).