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

C47H83BrN8O8S2 — CID 157494009

IUPACS-[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
SMILESCC[C@H](C(N)=O)N1CC(CNC(=O)CS)CC1=O.CC[C@H](C(N)=O)N1CC(CNC(=O)CSC(=O)NC2CCCCCCCCCC2)CC1=O.O=C(CBr)NC1CCCCCCCCCC1
InChIInChI=1S/C23H40N4O4S.C13H24BrNO.C11H19N3O3S/c1-2-19(22(24)30)27-15-17(13-21(27)29)14-25-20(28)16-32-23(31)26-18-11-9-7-5-3-4-6-8-10-12-18;14-11-13(16)15-12-9-7-5-3-1-2-4-6-8-10-12;1-2-8(11(12)17)14-5-7(3-10(14)16)4-13-9(15)6-18/h17-19H,2-16H2,1H3,(H2,24,30)(H,25,28)(H,26,31);12H,1-11H2,(H,15,16);7-8,18H,2-6H2,1H3,(H2,12,17)(H,13,15)/t17?,19-;;7?,8-/m1.1/s1
InChIKeyBXPLSPKYIQXVLB-PULPZCGVSA-N
MW1032.27 g/mol
LogP5.87
Rot. Bonds16

About 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

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 (PubChem CID 157494009) has the molecular formula C47H83BrN8O8S2 and a molecular weight of 1032.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameS-[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
PubChem CID157494009
Molecular FormulaC47H83BrN8O8S2
Molecular Weight1032.27 g/mol
Exact Mass1030.50
IUPAC NameS-[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
SMILESCC[C@H](C(N)=O)N1CC(CNC(=O)CS)CC1=O.CC[C@H](C(N)=O)N1CC(CNC(=O)CSC(=O)NC2CCCCCCCCCC2)CC1=O.O=C(CBr)NC1CCCCCCCCCC1
InChIInChI=1S/C23H40N4O4S.C13H24BrNO.C11H19N3O3S/c1-2-19(22(24)30)27-15-17(13-21(27)29)14-25-20(28)16-32-23(31)26-18-11-9-7-5-3-4-6-8-10-12-18;14-11-13(16)15-12-9-7-5-3-1-2-4-6-8-10-12;1-2-8(11(12)17)14-5-7(3-10(14)16)4-13-9(15)6-18/h17-19H,2-16H2,1H3,(H2,24,30)(H,25,28)(H,26,31);12H,1-11H2,(H,15,16);7-8,18H,2-6H2,1H3,(H2,12,17)(H,13,15)/t17?,19-;;7?,8-/m1.1/s1
InChIKeyBXPLSPKYIQXVLB-PULPZCGVSA-N
XLogP5.87
TPSA243.20 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001032.27
LogP ≤ 55.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(2R)-2-[4-[[(2-bromoacetyl)amino]methyl]-2-oxopyrrolidin-1-yl]butanamide
CID 59400524
N'-[[1-[(2R)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl]-N-(cyclooctadecylmethyl)butanediamide
CID 166955858
(2R)-2-[4-[2-[[2-[2-(cyclononadecylamino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]-2-oxopyrrolidin-1-yl]butanamide
CID 59400507
N'-[[1-[(2R)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl]-N-methylbutanediamide;cyclooctadecane
CID 167542037
(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
cyclooctadecane;N-methyl-2-[2-oxo-2-[[5-oxo-1-[(3R)-2-oxopentan-3-yl]pyrrolidin-3-yl]methylamino]ethyl]sulfanylacetamide
CID 163628325
N-[[1-(1-amino-1-oxobutan-2-yl)-5-oxopyrrolidin-3-yl]methyl]-5-(cyclodecapentaenyl)-4-oxopentanamide
CID 91213723
(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
(2R)-2-[(4R)-4-(2,2-dimethylpropyl)-2-oxopyrrolidin-1-yl]butanamide
CID 135828034
N-methyl-N'-[[5-oxo-1-[(3R)-2-oxopentan-3-yl]pyrrolidin-3-yl]methyl]butanediamide
CID 163470900
(2S)-2-[(4R)-4-(2,2-dideuteriopropyl)-2-oxopyrrolidin-1-yl]butanamide
CID 122551749
2-[4-[2-[(2-bromoacetyl)-methylamino]ethyl]-2-oxopyrrolidin-1-yl]butanamide
CID 75167803

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](C(N)=O)N1CC(CNC(=O)CS)CC1=O.CC[C@H](C(N)=O)N1CC(CNC(=O)CSC(=O)NC2CCCCCCCCCC2)CC1=O.O=C(CBr)NC1CCCCCCCCCC1.
What is the InChIKey of 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?
The InChIKey is BXPLSPKYIQXVLB-PULPZCGVSA-N. The full InChI is InChI=1S/C23H40N4O4S.C13H24BrNO.C11H19N3O3S/c1-2-19(22(24)30)27-15-17(13-21(27)29)14-25-20(28)16-32-23(31)26-18-11-9-7-5-3-4-6-8-10-12-18;14-11-13(16)15-12-9-7-5-3-1-2-4-6-8-10-12;1-2-8(11(12)17)14-5-7(3-10(14)16)4-13-9(15)6-18/h17-19H,2-16H2,1H3,(H2,24,30)(H,25,28)(H,26,31);12H,1-11H2,(H,15,16);7-8,18H,2-6H2,1H3,(H2,12,17)(H,13,15)/t17?,19-;;7?,8-/m1.1/s1.
What are the key properties of 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?
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 has a molecular weight of 1032.27 g/mol, XLogP of 5.87, 16 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157494009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).