N-cyclohexyl-N-[1-[[3-[cyclohexyl(2-methylprop-2-enoyl)amino]-2,5-dihydroxypyrrol-1-yl]methyl]-2,5-dihydroxypyrrol-3-yl]-2-methylpropanamide

C29H42N4O6 — CID 91096910

About N-cyclohexyl-N-[1-[[3-[cyclohexyl(2-methylprop-2-enoyl)amino]-2,5-dihydroxypyrrol-1-yl]methyl]-2,5-dihydroxypyrrol-3-yl]-2-methylpropanamide

N-cyclohexyl-N-[1-[[3-[cyclohexyl(2-methylprop-2-enoyl)amino]-2,5-dihydroxypyrrol-1-yl]methyl]-2,5-dihydroxypyrrol-3-yl]-2-methylpropanamide (PubChem CID 91096910) has the molecular formula C29H42N4O6 and a molecular weight of 542.68 g/mol. Its IUPAC name is N-cyclohexyl-N-[1-[[3-[cyclohexyl(2-methylprop-2-enoyl)amino]-2,5-dihydroxypyrrol-1-yl]methyl]-2,5-dihydroxypyrrol-3-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-N-[1-[[3-[cyclohexyl(2-methylprop-2-enoyl)amino]-2,5-dihydroxypyrrol-1-yl]methyl]-2,5-dihydroxypyrrol-3-yl]-2-methylpropanamide
• PubChem CID: 91096910
• Molecular Formula: C29H42N4O6
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.31
• IUPAC Name: N-cyclohexyl-N-[1-[[3-[cyclohexyl(2-methylprop-2-enoyl)amino]-2,5-dihydroxypyrrol-1-yl]methyl]-2,5-dihydroxypyrrol-3-yl]-2-methylpropanamide
• SMILES: C=C(C)C(=O)N(c1cc(O)n(Cn2c(O)cc(N(C(=O)C(C)C)C3CCCCC3)c2O)c1O)C1CCCCC1
• InChI: InChI=1S/C29H42N4O6/c1-18(2)26(36)32(20-11-7-5-8-12-20)22-15-24(34)30(28(22)38)17-31-25(35)16-23(29(31)39)33(27(37)19(3)4)21-13-9-6-10-14-21/h15-16,19-21,34-35,38-39H,1,5-14,17H2,2-4H3
• InChIKey: QPIQGDAWBWCING-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 131.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[1-[[3-[cyclohexyl(2-methylprop-2-enoyl)amino]-2,5-dihydroxypyrrol-1-yl]methyl]-2,5-dihydroxypyrrol-3-yl]-2-methylpropanamide?

The IUPAC name of N-cyclohexyl-N-[1-[[3-[cyclohexyl(2-methylprop-2-enoyl)amino]-2,5-dihydroxypyrrol-1-yl]methyl]-2,5-dihydroxypyrrol-3-yl]-2-methylpropanamide (CID 91096910) is N-cyclohexyl-N-[1-[[3-[cyclohexyl(2-methylprop-2-enoyl)amino]-2,5-dihydroxypyrrol-1-yl]methyl]-2,5-dihydroxypyrrol-3-yl]-2-methylpropanamide.

What is the SMILES notation for N-cyclohexyl-N-[1-[[3-[cyclohexyl(2-methylprop-2-enoyl)amino]-2,5-dihydroxypyrrol-1-yl]methyl]-2,5-dihydroxypyrrol-3-yl]-2-methylpropanamide?

The canonical SMILES for N-cyclohexyl-N-[1-[[3-[cyclohexyl(2-methylprop-2-enoyl)amino]-2,5-dihydroxypyrrol-1-yl]methyl]-2,5-dihydroxypyrrol-3-yl]-2-methylpropanamide is C=C(C)C(=O)N(c1cc(O)n(Cn2c(O)cc(N(C(=O)C(C)C)C3CCCCC3)c2O)c1O)C1CCCCC1.

What is the InChIKey of N-cyclohexyl-N-[1-[[3-[cyclohexyl(2-methylprop-2-enoyl)amino]-2,5-dihydroxypyrrol-1-yl]methyl]-2,5-dihydroxypyrrol-3-yl]-2-methylpropanamide?

The InChIKey is QPIQGDAWBWCING-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O6/c1-18(2)26(36)32(20-11-7-5-8-12-20)22-15-24(34)30(28(22)38)17-31-25(35)16-23(29(31)39)33(27(37)19(3)4)21-13-9-6-10-14-21/h15-16,19-21,34-35,38-39H,1,5-14,17H2,2-4H3.

What are the key properties of N-cyclohexyl-N-[1-[[3-[cyclohexyl(2-methylprop-2-enoyl)amino]-2,5-dihydroxypyrrol-1-yl]methyl]-2,5-dihydroxypyrrol-3-yl]-2-methylpropanamide?

N-cyclohexyl-N-[1-[[3-[cyclohexyl(2-methylprop-2-enoyl)amino]-2,5-dihydroxypyrrol-1-yl]methyl]-2,5-dihydroxypyrrol-3-yl]-2-methylpropanamide has a molecular weight of 542.68 g/mol, XLogP of 5.18, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-N-[1-[[3-[cyclohexyl(2-methylprop-2-enoyl)amino]-2,5-dihydroxypyrrol-1-yl]methyl]-2,5-dihydroxypyrrol-3-yl]-2-methylpropanamide is sourced from PubChem (CID 91096910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).