N-[6-[acetyl-(2,5-dihydroxy-1-propylpyrrol-3-yl)amino]-3,5,5-trimethylhexyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)acetamide

C27H44N4O6 — CID 91339239

IUPACN-[6-[acetyl-(2,5-dihydroxy-1-propylpyrrol-3-yl)amino]-3,5,5-trimethylhexyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)acetamide
SMILESCCCn1c(O)cc(N(CCC(C)CC(C)(C)CN(C(C)=O)c2cc(O)n(CCC)c2O)C(C)=O)c1O
InChIInChI=1S/C27H44N4O6/c1-8-11-29-23(34)14-21(25(29)36)28(19(4)32)13-10-18(3)16-27(6,7)17-31(20(5)33)22-15-24(35)30(12-9-2)26(22)37/h14-15,18,34-37H,8-13,16-17H2,1-7H3
InChIKeyYIPVSLSSSKCQLT-UHFFFAOYSA-N
MW520.67 g/mol
LogP4.78
Rot. Bonds13

About N-[6-[acetyl-(2,5-dihydroxy-1-propylpyrrol-3-yl)amino]-3,5,5-trimethylhexyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)acetamide

N-[6-[acetyl-(2,5-dihydroxy-1-propylpyrrol-3-yl)amino]-3,5,5-trimethylhexyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)acetamide (PubChem CID 91339239) has the molecular formula C27H44N4O6 and a molecular weight of 520.67 g/mol. Its IUPAC name is N-[6-[acetyl-(2,5-dihydroxy-1-propylpyrrol-3-yl)amino]-3,5,5-trimethylhexyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)acetamide.

Molecular Properties

Compound NameN-[6-[acetyl-(2,5-dihydroxy-1-propylpyrrol-3-yl)amino]-3,5,5-trimethylhexyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)acetamide
PubChem CID91339239
Molecular FormulaC27H44N4O6
Molecular Weight520.67 g/mol
Exact Mass520.33
IUPAC NameN-[6-[acetyl-(2,5-dihydroxy-1-propylpyrrol-3-yl)amino]-3,5,5-trimethylhexyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)acetamide
SMILESCCCn1c(O)cc(N(CCC(C)CC(C)(C)CN(C(C)=O)c2cc(O)n(CCC)c2O)C(C)=O)c1O
InChIInChI=1S/C27H44N4O6/c1-8-11-29-23(34)14-21(25(29)36)28(19(4)32)13-10-18(3)16-27(6,7)17-31(20(5)33)22-15-24(35)30(12-9-2)26(22)37/h14-15,18,34-37H,8-13,16-17H2,1-7H3
InChIKeyYIPVSLSSSKCQLT-UHFFFAOYSA-N
XLogP4.78
TPSA131.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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-[8-[2-[8-[acetyl-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-pentylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]amino]octyl]-3-heptyl-4-propylcyclohexyl]octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-ethyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide
CID 90749756
N-(1-butyl-2,5-dihydroxypyrrol-3-yl)-N-propylacetamide
CID 90757996
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-[1-[5-(2,5-dioxopyrrol-1-yl)-4-methylpentyl]-2,5-dihydroxypyrrol-3-yl]-N-pentylpropanamide
CID 90795365
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
3-(Butan-2-ylamino)-1-[5-[3-(butan-2-ylamino)-2,5-dihydroxypyrrol-1-yl]-4-methylpentyl]pyrrole-2,5-diol
CID 90920528
3-[2-(Dimethylamino)ethyl-methylamino]-1-[2-[2-[3-[2-(dimethylamino)ethyl-methylamino]-2,5-dihydroxypyrrol-1-yl]ethoxy]ethyl]pyrrole-2,5-diol
CID 91017218
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-[8-(2-butyl-4-ethyl-3-propylcyclohexyl)octyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)acetamide
CID 91437620
1-Dodecyl-3-(2,2,3,3,4-pentamethylpiperidin-1-yl)pyrrole-2,5-diol
CID 91491667
N-[2,5-dihydroxy-1-[2,2,4-trimethyl-6-(4-oxo-2,7-dihydro-1,3-oxazepin-3-yl)hexyl]pyrrol-3-yl]-N-octylpropanamide
CID 91592458

Frequently Asked Questions

What is the IUPAC name of N-[6-[acetyl-(2,5-dihydroxy-1-propylpyrrol-3-yl)amino]-3,5,5-trimethylhexyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)acetamide?
The IUPAC name of 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) is N-[6-[acetyl-(2,5-dihydroxy-1-propylpyrrol-3-yl)amino]-3,5,5-trimethylhexyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)acetamide.
What is the SMILES notation for N-[6-[acetyl-(2,5-dihydroxy-1-propylpyrrol-3-yl)amino]-3,5,5-trimethylhexyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)acetamide?
The canonical SMILES for N-[6-[acetyl-(2,5-dihydroxy-1-propylpyrrol-3-yl)amino]-3,5,5-trimethylhexyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)acetamide is CCCn1c(O)cc(N(CCC(C)CC(C)(C)CN(C(C)=O)c2cc(O)n(CCC)c2O)C(C)=O)c1O.
What is the InChIKey of N-[6-[acetyl-(2,5-dihydroxy-1-propylpyrrol-3-yl)amino]-3,5,5-trimethylhexyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)acetamide?
The InChIKey is YIPVSLSSSKCQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O6/c1-8-11-29-23(34)14-21(25(29)36)28(19(4)32)13-10-18(3)16-27(6,7)17-31(20(5)33)22-15-24(35)30(12-9-2)26(22)37/h14-15,18,34-37H,8-13,16-17H2,1-7H3.
What are the key properties of N-[6-[acetyl-(2,5-dihydroxy-1-propylpyrrol-3-yl)amino]-3,5,5-trimethylhexyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)acetamide?
N-[6-[acetyl-(2,5-dihydroxy-1-propylpyrrol-3-yl)amino]-3,5,5-trimethylhexyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)acetamide has a molecular weight of 520.67 g/mol, XLogP of 4.78, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[acetyl-(2,5-dihydroxy-1-propylpyrrol-3-yl)amino]-3,5,5-trimethylhexyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)acetamide is sourced from PubChem (CID 91339239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).