N-[(4R)-4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)-1H-pyrrol-2-yl]-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide;oxolane

C29H44N4O5 — CID 177023380

About N-[(4R)-4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)-1H-pyrrol-2-yl]-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide;oxolane

N-[(4R)-4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)-1H-pyrrol-2-yl]-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide;oxolane (PubChem CID 177023380) has the molecular formula C29H44N4O5 and a molecular weight of 528.69 g/mol. Its IUPAC name is N-[(4R)-4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)-1H-pyrrol-2-yl]-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide;oxolane.

Molecular Properties

• Compound Name: N-[(4R)-4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)-1H-pyrrol-2-yl]-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide;oxolane
• PubChem CID: 177023380
• Molecular Formula: C29H44N4O5
• Molecular Weight: 528.69 g/mol
• Exact Mass: 528.33
• IUPAC Name: N-[(4R)-4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)-1H-pyrrol-2-yl]-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide;oxolane
• SMILES: C1CCOC1.C=CC(=O)N(C)C(CO)C[C@@H](CC)c1[nH]c(N)c(/C=C(\N)c2ccccc2O)c1CCCO
• InChI: InChI=1S/C25H36N4O4.C4H8O/c1-4-16(13-17(15-31)29(3)23(33)5-2)24-18(10-8-12-30)20(25(27)28-24)14-21(26)19-9-6-7-11-22(19)32;1-2-4-5-3-1/h5-7,9,11,14,16-17,28,30-32H,2,4,8,10,12-13,15,26-27H2,1,3H3;1-4H2/b21-14-;/t16-,17?;/m1./s1
• InChIKey: VLGILMZNDKBEIM-LLNJSNIDSA-N
• XLogP: 3.37
• TPSA: 158.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.69
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)-1H-pyrrol-2-yl]-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide;oxolane?

The IUPAC name of N-[(4R)-4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)-1H-pyrrol-2-yl]-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide;oxolane (CID 177023380) is N-[(4R)-4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)-1H-pyrrol-2-yl]-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide;oxolane.

What is the SMILES notation for N-[(4R)-4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)-1H-pyrrol-2-yl]-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide;oxolane?

The canonical SMILES for N-[(4R)-4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)-1H-pyrrol-2-yl]-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide;oxolane is C1CCOC1.C=CC(=O)N(C)C(CO)C[C@@H](CC)c1[nH]c(N)c(/C=C(\N)c2ccccc2O)c1CCCO.

What is the InChIKey of N-[(4R)-4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)-1H-pyrrol-2-yl]-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide;oxolane?

The InChIKey is VLGILMZNDKBEIM-LLNJSNIDSA-N. The full InChI is InChI=1S/C25H36N4O4.C4H8O/c1-4-16(13-17(15-31)29(3)23(33)5-2)24-18(10-8-12-30)20(25(27)28-24)14-21(26)19-9-6-7-11-22(19)32;1-2-4-5-3-1/h5-7,9,11,14,16-17,28,30-32H,2,4,8,10,12-13,15,26-27H2,1,3H3;1-4H2/b21-14-;/t16-,17?;/m1./s1.

What are the key properties of N-[(4R)-4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)-1H-pyrrol-2-yl]-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide;oxolane?

N-[(4R)-4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)-1H-pyrrol-2-yl]-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide;oxolane has a molecular weight of 528.69 g/mol, XLogP of 3.37, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R)-4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)-1H-pyrrol-2-yl]-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide;oxolane is sourced from PubChem (CID 177023380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).