N'-[[1-[(2R)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl]-N-methylbutanediamide;cyclooctadecane

C32H60N4O4 — CID 167542037

IUPACN'-[[1-[(2R)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl]-N-methylbutanediamide;cyclooctadecane
SMILESC1CCCCCCCCCCCCCCCCC1.CC[C@H](C(N)=O)N1CC(CNC(=O)CCC(=O)NC)CC1=O
InChIInChI=1S/C18H36.C14H24N4O4/c1-2-4-6-8-10-12-14-16-18-17-15-13-11-9-7-5-3-1;1-3-10(14(15)22)18-8-9(6-13(18)21)7-17-12(20)5-4-11(19)16-2/h1-18H2;9-10H,3-8H2,1-2H3,(H2,15,22)(H,16,19)(H,17,20)/t;9?,10-/m.1/s1
InChIKeyBHXKCTQUQFHKKG-BGVCWTHRSA-N
MW564.86 g/mol
LogP5.76
Rot. Bonds8

About N'-[[1-[(2R)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl]-N-methylbutanediamide;cyclooctadecane

N'-[[1-[(2R)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl]-N-methylbutanediamide;cyclooctadecane (PubChem CID 167542037) has the molecular formula C32H60N4O4 and a molecular weight of 564.86 g/mol. Its IUPAC name is N'-[[1-[(2R)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl]-N-methylbutanediamide;cyclooctadecane.

Molecular Properties

Compound NameN'-[[1-[(2R)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl]-N-methylbutanediamide;cyclooctadecane
PubChem CID167542037
Molecular FormulaC32H60N4O4
Molecular Weight564.86 g/mol
Exact Mass564.46
IUPAC NameN'-[[1-[(2R)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl]-N-methylbutanediamide;cyclooctadecane
SMILESC1CCCCCCCCCCCCCCCCC1.CC[C@H](C(N)=O)N1CC(CNC(=O)CCC(=O)NC)CC1=O
InChIInChI=1S/C18H36.C14H24N4O4/c1-2-4-6-8-10-12-14-16-18-17-15-13-11-9-7-5-3-1;1-3-10(14(15)22)18-8-9(6-13(18)21)7-17-12(20)5-4-11(19)16-2/h1-18H2;9-10H,3-8H2,1-2H3,(H2,15,22)(H,16,19)(H,17,20)/t;9?,10-/m.1/s1
InChIKeyBHXKCTQUQFHKKG-BGVCWTHRSA-N
XLogP5.76
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.86
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N'-[[1-[(2R)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl]-N-(cyclooctadecylmethyl)butanediamide
CID 166955858
N-methyl-N'-[[5-oxo-1-[(3R)-2-oxopentan-3-yl]pyrrolidin-3-yl]methyl]butanediamide
CID 163470900
(2R)-2-[4-[[(2-bromoacetyl)amino]methyl]-2-oxopyrrolidin-1-yl]butanamide
CID 59400524
N-[[1-(1-amino-1-oxobutan-2-yl)-5-oxopyrrolidin-3-yl]methyl]-5-(cyclodecapentaenyl)-4-oxopentanamide
CID 91213723
cyclooctadecane;N-methyl-2-[2-oxo-2-[[5-oxo-1-[(3R)-2-oxopentan-3-yl]pyrrolidin-3-yl]methylamino]ethyl]sulfanylacetamide
CID 163628325
(2S)-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]butanamide;4-[[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methylamino]-4-oxobutanoic acid;oxolane-2,5-dione
CID 161128383
(2,5-dioxopyrrolidin-1-yl) 4-[[1-[(2R)-1-(methylamino)-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methylamino]-4-oxobutanoate
CID 163992050
(2R)-2-[(4R)-4-(2,2-dimethylpropyl)-2-oxopyrrolidin-1-yl]butanamide
CID 135828034
(2S)-2-[(4R)-4-(2,2-dideuteriopropyl)-2-oxopyrrolidin-1-yl]butanamide
CID 122551749
S-[2-[[1-[(2R)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methylamino]-2-oxoethyl] N-cycloundecylcarbamothioate;2-bromo-N-cycloundecylacetamide;(2R)-2-[2-oxo-4-[[(2-sulfanylacetyl)amino]methyl]pyrrolidin-1-yl]butanamide
CID 157494009
(2S)-2-[4-[2-[(2-bromoacetyl)amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide;bis(cyclooctadecane);(2S)-2-[4-[2-[[2-[2-(methylamino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide;1-sulfanylbutan-2-one
CID 158467256
(2R)-2-[4-[2-[[2-[2-(cyclononadecylamino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide
CID 59400507

Frequently Asked Questions

What is the IUPAC name of N'-[[1-[(2R)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl]-N-methylbutanediamide;cyclooctadecane?
The IUPAC name of N'-[[1-[(2R)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl]-N-methylbutanediamide;cyclooctadecane (CID 167542037) is N'-[[1-[(2R)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl]-N-methylbutanediamide;cyclooctadecane.
What is the SMILES notation for N'-[[1-[(2R)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl]-N-methylbutanediamide;cyclooctadecane?
The canonical SMILES for N'-[[1-[(2R)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl]-N-methylbutanediamide;cyclooctadecane is C1CCCCCCCCCCCCCCCCC1.CC[C@H](C(N)=O)N1CC(CNC(=O)CCC(=O)NC)CC1=O.
What is the InChIKey of N'-[[1-[(2R)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl]-N-methylbutanediamide;cyclooctadecane?
The InChIKey is BHXKCTQUQFHKKG-BGVCWTHRSA-N. The full InChI is InChI=1S/C18H36.C14H24N4O4/c1-2-4-6-8-10-12-14-16-18-17-15-13-11-9-7-5-3-1;1-3-10(14(15)22)18-8-9(6-13(18)21)7-17-12(20)5-4-11(19)16-2/h1-18H2;9-10H,3-8H2,1-2H3,(H2,15,22)(H,16,19)(H,17,20)/t;9?,10-/m.1/s1.
What are the key properties of N'-[[1-[(2R)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl]-N-methylbutanediamide;cyclooctadecane?
N'-[[1-[(2R)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl]-N-methylbutanediamide;cyclooctadecane has a molecular weight of 564.86 g/mol, XLogP of 5.76, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-[(2R)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl]-N-methylbutanediamide;cyclooctadecane is sourced from PubChem (CID 167542037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).