[6-[1-[(4-butylpyrrolidine-2-carbonyl)amino]-2-methylpropyl]-4,5-dihydroxy-2-propyloxan-3-yl] hexanoate

C27H50N2O6 — CID 11352510

IUPAC[6-[1-[(4-butylpyrrolidine-2-carbonyl)amino]-2-methylpropyl]-4,5-dihydroxy-2-propyloxan-3-yl] hexanoate
SMILESCCCCCC(=O)OC1C(CCC)OC(C(NC(=O)C2CC(CCCC)CN2)C(C)C)C(O)C1O
InChIInChI=1S/C27H50N2O6/c1-6-9-11-14-21(30)35-25-20(12-8-3)34-26(24(32)23(25)31)22(17(4)5)29-27(33)19-15-18(16-28-19)13-10-7-2/h17-20,22-26,28,31-32H,6-16H2,1-5H3,(H,29,33)
InChIKeyFMOJJVHAPFGWJT-UHFFFAOYSA-N
MW498.71 g/mol
LogP3.08
Rot. Bonds14

About [6-[1-[(4-butylpyrrolidine-2-carbonyl)amino]-2-methylpropyl]-4,5-dihydroxy-2-propyloxan-3-yl] hexanoate

[6-[1-[(4-butylpyrrolidine-2-carbonyl)amino]-2-methylpropyl]-4,5-dihydroxy-2-propyloxan-3-yl] hexanoate (PubChem CID 11352510) has the molecular formula C27H50N2O6 and a molecular weight of 498.71 g/mol. Its IUPAC name is [6-[1-[(4-butylpyrrolidine-2-carbonyl)amino]-2-methylpropyl]-4,5-dihydroxy-2-propyloxan-3-yl] hexanoate.

Molecular Properties

Compound Name[6-[1-[(4-butylpyrrolidine-2-carbonyl)amino]-2-methylpropyl]-4,5-dihydroxy-2-propyloxan-3-yl] hexanoate
PubChem CID11352510
Molecular FormulaC27H50N2O6
Molecular Weight498.71 g/mol
Exact Mass498.37
IUPAC Name[6-[1-[(4-butylpyrrolidine-2-carbonyl)amino]-2-methylpropyl]-4,5-dihydroxy-2-propyloxan-3-yl] hexanoate
SMILESCCCCCC(=O)OC1C(CCC)OC(C(NC(=O)C2CC(CCCC)CN2)C(C)C)C(O)C1O
InChIInChI=1S/C27H50N2O6/c1-6-9-11-14-21(30)35-25-20(12-8-3)34-26(24(32)23(25)31)22(17(4)5)29-27(33)19-15-18(16-28-19)13-10-7-2/h17-20,22-26,28,31-32H,6-16H2,1-5H3,(H,29,33)
InChIKeyFMOJJVHAPFGWJT-UHFFFAOYSA-N
XLogP3.08
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.71
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-[(1R)-2-methyl-1-[[(2S,4S)-4-pentylpyrrolidine-2-carbonyl]amino]propyl]-2-propyloxan-3-yl] hexadecanoate
CID 59988046
[4,5-dihydroxy-6-[2-methyl-3-[(4-pentylpyrrolidine-2-carbonyl)amino]propyl]-2-propyloxan-3-yl] hexadecanoate
CID 69350517
4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-[(1R)-2-methyl-1-[[(2S,4R)-4-propylpiperidine-2-carbonyl]amino]propyl]-2-methylsulfanyloxan-3-yl]oxy-4-oxobutanoic acid
CID 58840473
(2S,4R)-4-butyl-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide
CID 11742788
(2S,4R)-N-[(1R,2R)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide;hydrochloride
CID 134129857
(2S,4R)-N-[(1R,2R)-1-(6-ethylsulfanyl-3,4,5-trihydroxyoxan-2-yl)-2-hydroxypropyl]-4-propylpyrrolidine-2-carboxamide
CID 162855638
(2S,4R)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(3-propoxypropyl)piperidine-2-carboxamide
CID 58840451
4-(3,3-difluorobutyl)-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide
CID 85115946
2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-4-pentylpyrrolidine-2-carbonyl]amino]propyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate
CID 142421254
4-[3-(2-fluoroethoxy)propyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide
CID 11294272
[6-[2-chloro-1-[[5-(4,4-difluorobutyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate
CID 11592891
N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(propoxymethyl)piperidine-2-carboxamide
CID 72753113

Frequently Asked Questions

What is the IUPAC name of [6-[1-[(4-butylpyrrolidine-2-carbonyl)amino]-2-methylpropyl]-4,5-dihydroxy-2-propyloxan-3-yl] hexanoate?
The IUPAC name of [6-[1-[(4-butylpyrrolidine-2-carbonyl)amino]-2-methylpropyl]-4,5-dihydroxy-2-propyloxan-3-yl] hexanoate (CID 11352510) is [6-[1-[(4-butylpyrrolidine-2-carbonyl)amino]-2-methylpropyl]-4,5-dihydroxy-2-propyloxan-3-yl] hexanoate.
What is the SMILES notation for [6-[1-[(4-butylpyrrolidine-2-carbonyl)amino]-2-methylpropyl]-4,5-dihydroxy-2-propyloxan-3-yl] hexanoate?
The canonical SMILES for [6-[1-[(4-butylpyrrolidine-2-carbonyl)amino]-2-methylpropyl]-4,5-dihydroxy-2-propyloxan-3-yl] hexanoate is CCCCCC(=O)OC1C(CCC)OC(C(NC(=O)C2CC(CCCC)CN2)C(C)C)C(O)C1O.
What is the InChIKey of [6-[1-[(4-butylpyrrolidine-2-carbonyl)amino]-2-methylpropyl]-4,5-dihydroxy-2-propyloxan-3-yl] hexanoate?
The InChIKey is FMOJJVHAPFGWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N2O6/c1-6-9-11-14-21(30)35-25-20(12-8-3)34-26(24(32)23(25)31)22(17(4)5)29-27(33)19-15-18(16-28-19)13-10-7-2/h17-20,22-26,28,31-32H,6-16H2,1-5H3,(H,29,33).
What are the key properties of [6-[1-[(4-butylpyrrolidine-2-carbonyl)amino]-2-methylpropyl]-4,5-dihydroxy-2-propyloxan-3-yl] hexanoate?
[6-[1-[(4-butylpyrrolidine-2-carbonyl)amino]-2-methylpropyl]-4,5-dihydroxy-2-propyloxan-3-yl] hexanoate has a molecular weight of 498.71 g/mol, XLogP of 3.08, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-[(4-butylpyrrolidine-2-carbonyl)amino]-2-methylpropyl]-4,5-dihydroxy-2-propyloxan-3-yl] hexanoate is sourced from PubChem (CID 11352510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).