N-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-1-hydroxy-5-methoxyhexan-2-yl]-N-methylprop-2-enamide

C23H32N4O4 — CID 177024148

About N-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-1-hydroxy-5-methoxyhexan-2-yl]-N-methylprop-2-enamide

N-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-1-hydroxy-5-methoxyhexan-2-yl]-N-methylprop-2-enamide (PubChem CID 177024148) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is N-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-1-hydroxy-5-methoxyhexan-2-yl]-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-1-hydroxy-5-methoxyhexan-2-yl]-N-methylprop-2-enamide
• PubChem CID: 177024148
• Molecular Formula: C23H32N4O4
• Molecular Weight: 428.53 g/mol
• Exact Mass: 428.24
• IUPAC Name: N-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-1-hydroxy-5-methoxyhexan-2-yl]-N-methylprop-2-enamide
• SMILES: C=CC(=O)N(C)C(CO)CC(c1cc(/C=C(\N)c2ccccc2O)c(N)[nH]1)C(C)OC
• InChI: InChI=1S/C23H32N4O4/c1-5-22(30)27(3)16(13-28)12-18(14(2)31-4)20-11-15(23(25)26-20)10-19(24)17-8-6-7-9-21(17)29/h5-11,14,16,18,26,28-29H,1,12-13,24-25H2,2-4H3/b19-10-
• InChIKey: MVCCHRZBWSYDSE-GRSHGNNSSA-N
• XLogP: 2.27
• TPSA: 137.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.53
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-1-hydroxy-5-methoxyhexan-2-yl]-N-methylprop-2-enamide?

The IUPAC name of N-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-1-hydroxy-5-methoxyhexan-2-yl]-N-methylprop-2-enamide (CID 177024148) is N-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-1-hydroxy-5-methoxyhexan-2-yl]-N-methylprop-2-enamide.

What is the SMILES notation for N-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-1-hydroxy-5-methoxyhexan-2-yl]-N-methylprop-2-enamide?

The canonical SMILES for N-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-1-hydroxy-5-methoxyhexan-2-yl]-N-methylprop-2-enamide is C=CC(=O)N(C)C(CO)CC(c1cc(/C=C(\N)c2ccccc2O)c(N)[nH]1)C(C)OC.

What is the InChIKey of N-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-1-hydroxy-5-methoxyhexan-2-yl]-N-methylprop-2-enamide?

The InChIKey is MVCCHRZBWSYDSE-GRSHGNNSSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-5-22(30)27(3)16(13-28)12-18(14(2)31-4)20-11-15(23(25)26-20)10-19(24)17-8-6-7-9-21(17)29/h5-11,14,16,18,26,28-29H,1,12-13,24-25H2,2-4H3/b19-10-.

What are the key properties of N-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-1-hydroxy-5-methoxyhexan-2-yl]-N-methylprop-2-enamide?

N-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-1-hydroxy-5-methoxyhexan-2-yl]-N-methylprop-2-enamide has a molecular weight of 428.53 g/mol, XLogP of 2.27, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-1-hydroxy-5-methoxyhexan-2-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 177024148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).