(2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-[methyl(quinolin-8-ylsulfonyl)amino]hexanoic acid

C25H36N4O6S — CID 10720765

IUPAC(2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-[methyl(quinolin-8-ylsulfonyl)amino]hexanoic acid
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)O)N(C)S(=O)(=O)c1cccc2cccnc12)C(C)(C)C
InChIInChI=1S/C25H36N4O6S/c1-15(2)14-17(22(30)28-21(23(31)26-6)25(3,4)5)20(24(32)33)29(7)36(34,35)18-12-8-10-16-11-9-13-27-19(16)18/h8-13,15,17,20-21H,14H2,1-7H3,(H,26,31)(H,28,30)(H,32,33)/t17-,20+,21-/m1/s1
InChIKeyJMPNYXPAMBYQLY-JRGCBEDISA-N
MW520.65 g/mol
LogP2.25
Rot. Bonds10

About (2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-[methyl(quinolin-8-ylsulfonyl)amino]hexanoic acid

(2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-[methyl(quinolin-8-ylsulfonyl)amino]hexanoic acid (PubChem CID 10720765) has the molecular formula C25H36N4O6S and a molecular weight of 520.65 g/mol. Its IUPAC name is (2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-[methyl(quinolin-8-ylsulfonyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-[methyl(quinolin-8-ylsulfonyl)amino]hexanoic acid
PubChem CID10720765
Molecular FormulaC25H36N4O6S
Molecular Weight520.65 g/mol
Exact Mass520.24
IUPAC Name(2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-[methyl(quinolin-8-ylsulfonyl)amino]hexanoic acid
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)O)N(C)S(=O)(=O)c1cccc2cccnc12)C(C)(C)C
InChIInChI=1S/C25H36N4O6S/c1-15(2)14-17(22(30)28-21(23(31)26-6)25(3,4)5)20(24(32)33)29(7)36(34,35)18-12-8-10-16-11-9-13-27-19(16)18/h8-13,15,17,20-21H,14H2,1-7H3,(H,26,31)(H,28,30)(H,32,33)/t17-,20+,21-/m1/s1
InChIKeyJMPNYXPAMBYQLY-JRGCBEDISA-N
XLogP2.25
TPSA145.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.65
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-[methyl(quinolin-8-ylsulfonyl)amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[2-(hydroxyamino)oxy-1-(quinolin-8-ylmethoxy)ethyl]-4-methylpentanamide
CID 59886784
(2S)-2-amino-4-methyl-N-quinolin-8-ylsulfonylpentanamide
CID 122490796
(2S,3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-2-hydroxy-5-methylhexanoic acid
CID 70257923
N,N-di(butan-2-yl)quinoline-8-sulfonamide
CID 4185398
N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide
CID 146157832
N-benzyl-N-ethylquinoline-8-sulfonamide
CID 5053863
2-[(2-chlorophenyl)methyl-quinolin-8-ylsulfonylamino]-N-hydroxypropanamide
CID 10454788
[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanoyl]amino]butyl]boronic acid
CID 24861288
N-(2-methylpropyl)quinoline-8-sulfonamide
CID 19681190
3-methyl-2-(quinolin-8-ylmethylamino)butanoic acid
CID 43468279
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(naphthalen-2-ylmethylamino)butanediamide
CID 11798586
N-[(2S)-1-amino-4-methylpentan-2-yl]quinoline-8-sulfonamide
CID 97238593

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-[methyl(quinolin-8-ylsulfonyl)amino]hexanoic acid?
The IUPAC name of (2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-[methyl(quinolin-8-ylsulfonyl)amino]hexanoic acid (CID 10720765) is (2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-[methyl(quinolin-8-ylsulfonyl)amino]hexanoic acid.
What is the SMILES notation for (2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-[methyl(quinolin-8-ylsulfonyl)amino]hexanoic acid?
The canonical SMILES for (2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-[methyl(quinolin-8-ylsulfonyl)amino]hexanoic acid is CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)O)N(C)S(=O)(=O)c1cccc2cccnc12)C(C)(C)C.
What is the InChIKey of (2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-[methyl(quinolin-8-ylsulfonyl)amino]hexanoic acid?
The InChIKey is JMPNYXPAMBYQLY-JRGCBEDISA-N. The full InChI is InChI=1S/C25H36N4O6S/c1-15(2)14-17(22(30)28-21(23(31)26-6)25(3,4)5)20(24(32)33)29(7)36(34,35)18-12-8-10-16-11-9-13-27-19(16)18/h8-13,15,17,20-21H,14H2,1-7H3,(H,26,31)(H,28,30)(H,32,33)/t17-,20+,21-/m1/s1.
What are the key properties of (2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-[methyl(quinolin-8-ylsulfonyl)amino]hexanoic acid?
(2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-[methyl(quinolin-8-ylsulfonyl)amino]hexanoic acid has a molecular weight of 520.65 g/mol, XLogP of 2.25, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-[methyl(quinolin-8-ylsulfonyl)amino]hexanoic acid is sourced from PubChem (CID 10720765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).