N-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-[1-(2-azaspiro[3.3]heptan-2-yl)propan-2-yl]-1H-pyrrol-2-yl]-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide

C31H45N5O3 — CID 177023847

About N-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-[1-(2-azaspiro[3.3]heptan-2-yl)propan-2-yl]-1H-pyrrol-2-yl]-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide

N-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-[1-(2-azaspiro[3.3]heptan-2-yl)propan-2-yl]-1H-pyrrol-2-yl]-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide (PubChem CID 177023847) has the molecular formula C31H45N5O3 and a molecular weight of 535.73 g/mol. Its IUPAC name is N-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-[1-(2-azaspiro[3.3]heptan-2-yl)propan-2-yl]-1H-pyrrol-2-yl]-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-[1-(2-azaspiro[3.3]heptan-2-yl)propan-2-yl]-1H-pyrrol-2-yl]-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide
• PubChem CID: 177023847
• Molecular Formula: C31H45N5O3
• Molecular Weight: 535.73 g/mol
• Exact Mass: 535.35
• IUPAC Name: N-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-[1-(2-azaspiro[3.3]heptan-2-yl)propan-2-yl]-1H-pyrrol-2-yl]-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide
• SMILES: C=CC(=O)N(C)C(CO)CC(CC)c1[nH]c(N)c(/C=C(\N)c2ccccc2O)c1C(C)CN1CC2(CCC2)C1
• InChI: InChI=1S/C31H45N5O3/c1-5-21(14-22(17-37)35(4)27(39)6-2)29-28(20(3)16-36-18-31(19-36)12-9-13-31)24(30(33)34-29)15-25(32)23-10-7-8-11-26(23)38/h6-8,10-11,15,20-22,34,37-38H,2,5,9,12-14,16-19,32-33H2,1,3-4H3/b25-15-
• InChIKey: JQKFXFJUMIUGGR-MYYYXRDXSA-N
• XLogP: 4.24
• TPSA: 131.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.73
LogP ≤ 5	4.24
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]-3-[1-(2-azaspiro[3.3]heptan-2-yl)propan-2-yl]-1H-pyrrol-2-yl]-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide?

The IUPAC name of N-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-[1-(2-azaspiro[3.3]heptan-2-yl)propan-2-yl]-1H-pyrrol-2-yl]-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide (CID 177023847) is N-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-[1-(2-azaspiro[3.3]heptan-2-yl)propan-2-yl]-1H-pyrrol-2-yl]-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide.

What is the SMILES notation for N-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-[1-(2-azaspiro[3.3]heptan-2-yl)propan-2-yl]-1H-pyrrol-2-yl]-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide?

The canonical SMILES for N-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-[1-(2-azaspiro[3.3]heptan-2-yl)propan-2-yl]-1H-pyrrol-2-yl]-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide is C=CC(=O)N(C)C(CO)CC(CC)c1[nH]c(N)c(/C=C(\N)c2ccccc2O)c1C(C)CN1CC2(CCC2)C1.

What is the InChIKey of N-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-[1-(2-azaspiro[3.3]heptan-2-yl)propan-2-yl]-1H-pyrrol-2-yl]-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide?

The InChIKey is JQKFXFJUMIUGGR-MYYYXRDXSA-N. The full InChI is InChI=1S/C31H45N5O3/c1-5-21(14-22(17-37)35(4)27(39)6-2)29-28(20(3)16-36-18-31(19-36)12-9-13-31)24(30(33)34-29)15-25(32)23-10-7-8-11-26(23)38/h6-8,10-11,15,20-22,34,37-38H,2,5,9,12-14,16-19,32-33H2,1,3-4H3/b25-15-.

What are the key properties of N-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-[1-(2-azaspiro[3.3]heptan-2-yl)propan-2-yl]-1H-pyrrol-2-yl]-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide?

N-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-[1-(2-azaspiro[3.3]heptan-2-yl)propan-2-yl]-1H-pyrrol-2-yl]-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide has a molecular weight of 535.73 g/mol, XLogP of 4.24, 12 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]-3-[1-(2-azaspiro[3.3]heptan-2-yl)propan-2-yl]-1H-pyrrol-2-yl]-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 177023847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).