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

C29H40N4O6 — CID 90899748

IUPACN-cyclohexyl-N-[1-[[3-[cyclohexyl(2-methylprop-2-enoyl)amino]-2,5-dihydroxypyrrol-1-yl]methyl]-2,5-dihydroxypyrrol-3-yl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)N(c1cc(O)n(Cn2c(O)cc(N(C(=O)C(=C)C)C3CCCCC3)c2O)c1O)C1CCCCC1
InChIInChI=1S/C29H40N4O6/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/h15-16,20-21,34-35,38-39H,1,3,5-14,17H2,2,4H3
InChIKeyJFDIDSDYEYBZCE-UHFFFAOYSA-N
MW540.66 g/mol
LogP5.10
Rot. Bonds8

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

N-cyclohexyl-N-[1-[[3-[cyclohexyl(2-methylprop-2-enoyl)amino]-2,5-dihydroxypyrrol-1-yl]methyl]-2,5-dihydroxypyrrol-3-yl]-2-methylprop-2-enamide (PubChem CID 90899748) has the molecular formula C29H40N4O6 and a molecular weight of 540.66 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-methylprop-2-enamide.

Molecular Properties

Compound NameN-cyclohexyl-N-[1-[[3-[cyclohexyl(2-methylprop-2-enoyl)amino]-2,5-dihydroxypyrrol-1-yl]methyl]-2,5-dihydroxypyrrol-3-yl]-2-methylprop-2-enamide
PubChem CID90899748
Molecular FormulaC29H40N4O6
Molecular Weight540.66 g/mol
Exact Mass540.29
IUPAC NameN-cyclohexyl-N-[1-[[3-[cyclohexyl(2-methylprop-2-enoyl)amino]-2,5-dihydroxypyrrol-1-yl]methyl]-2,5-dihydroxypyrrol-3-yl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)N(c1cc(O)n(Cn2c(O)cc(N(C(=O)C(=C)C)C3CCCCC3)c2O)c1O)C1CCCCC1
InChIInChI=1S/C29H40N4O6/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/h15-16,20-21,34-35,38-39H,1,3,5-14,17H2,2,4H3
InChIKeyJFDIDSDYEYBZCE-UHFFFAOYSA-N
XLogP5.10
TPSA131.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-cyclohexyl-N-[1-[[3-[cyclohexyl(2-methylprop-2-enoyl)amino]-2,5-dihydroxypyrrol-1-yl]methyl]-2,5-dihydroxypyrrol-3-yl]-2-methylprop-2-enamide with MolForge

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Related Compounds

N-(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-N-[[(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-prop-2-enylamino]methyl]prop-2-enamide
CID 90704108
N-(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-N-[[(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-prop-2-enoylamino]methyl]prop-2-enamide
CID 90761949
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
N-[6-[acetyl-(2,5-dihydroxy-1-propylpyrrol-3-yl)amino]-3,5,5-trimethylhexyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)acetamide
CID 91339239
N-(1-ethenyl-2,5-dihydroxypyrrol-3-yl)-N-[[(1-ethenyl-2,5-dihydroxypyrrol-3-yl)-prop-2-enoylamino]methyl]prop-2-enamide
CID 91608006
N-cyclohexyl-N-[1-[1-[3-[cyclohexyl(2-methylprop-2-enoyl)amino]-2,5-dihydroxypyrrol-1-yl]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl]-2,5-dihydroxypyrrol-3-yl]-2-methylprop-2-enamide
CID 123636524

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-methylprop-2-enamide?
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-methylprop-2-enamide (CID 90899748) is N-cyclohexyl-N-[1-[[3-[cyclohexyl(2-methylprop-2-enoyl)amino]-2,5-dihydroxypyrrol-1-yl]methyl]-2,5-dihydroxypyrrol-3-yl]-2-methylprop-2-enamide.
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-methylprop-2-enamide?
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-methylprop-2-enamide 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-methylprop-2-enamide?
The InChIKey is JFDIDSDYEYBZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O6/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/h15-16,20-21,34-35,38-39H,1,3,5-14,17H2,2,4H3.
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-methylprop-2-enamide?
N-cyclohexyl-N-[1-[[3-[cyclohexyl(2-methylprop-2-enoyl)amino]-2,5-dihydroxypyrrol-1-yl]methyl]-2,5-dihydroxypyrrol-3-yl]-2-methylprop-2-enamide has a molecular weight of 540.66 g/mol, XLogP of 5.10, 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-methylprop-2-enamide is sourced from PubChem (CID 90899748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).