(2S)-N-[(2S)-1-[[(3S,4S,5R)-5-methoxy-3-methyl-7-sulfanylideneoctan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylpyrrolidine-2-carboxamide

C22H41N3O3S — CID 144783040

IUPAC(2S)-N-[(2S)-1-[[(3S,4S,5R)-5-methoxy-3-methyl-7-sulfanylideneoctan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylpyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(C)=S)OC)N(C)C(=O)[C@@H](NC(=O)[C@]1(C)CCCN1)C(C)C
InChIInChI=1S/C22H41N3O3S/c1-9-15(4)19(17(28-8)13-16(5)29)25(7)20(26)18(14(2)3)24-21(27)22(6)11-10-12-23-22/h14-15,17-19,23H,9-13H2,1-8H3,(H,24,27)/t15-,17+,18-,19-,22-/m0/s1
InChIKeyXIXKPKMYONFQLG-XGOKJXSNSA-N
MW427.66 g/mol
LogP2.94
Rot. Bonds11

About (2S)-N-[(2S)-1-[[(3S,4S,5R)-5-methoxy-3-methyl-7-sulfanylideneoctan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylpyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[[(3S,4S,5R)-5-methoxy-3-methyl-7-sulfanylideneoctan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylpyrrolidine-2-carboxamide (PubChem CID 144783040) has the molecular formula C22H41N3O3S and a molecular weight of 427.66 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(3S,4S,5R)-5-methoxy-3-methyl-7-sulfanylideneoctan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(3S,4S,5R)-5-methoxy-3-methyl-7-sulfanylideneoctan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylpyrrolidine-2-carboxamide
PubChem CID144783040
Molecular FormulaC22H41N3O3S
Molecular Weight427.66 g/mol
Exact Mass427.29
IUPAC Name(2S)-N-[(2S)-1-[[(3S,4S,5R)-5-methoxy-3-methyl-7-sulfanylideneoctan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylpyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(C)=S)OC)N(C)C(=O)[C@@H](NC(=O)[C@]1(C)CCCN1)C(C)C
InChIInChI=1S/C22H41N3O3S/c1-9-15(4)19(17(28-8)13-16(5)29)25(7)20(26)18(14(2)3)24-21(27)22(6)11-10-12-23-22/h14-15,17-19,23H,9-13H2,1-8H3,(H,24,27)/t15-,17+,18-,19-,22-/m0/s1
InChIKeyXIXKPKMYONFQLG-XGOKJXSNSA-N
XLogP2.94
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.66
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[(2-methylpyrrolidine-2-carbonyl)amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate
CID 123636995
methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-2-methylpyrrolidine-2-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 71571313
methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-2-methylpiperidine-2-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 71569820
(2S)-N-[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanamide
CID 130443240
(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-2-methylpiperidine-2-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
CID 175953755
(2S)-N-[(2S)-1-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylpiperidine-2-carboxamide
CID 118480223
(3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanamide
CID 146429033
[1-[[1-[(1-carboxy-2-methoxy-4-methylhexan-3-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium
CID 20708606
(3R,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanamide
CID 134458776
(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-N-ethyl-3-methoxy-5-methylheptanamide
CID 147189500
3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(methylamino)butanoyl]amino]heptanamide
CID 135182285
3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoic acid
CID 123803754

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(3S,4S,5R)-5-methoxy-3-methyl-7-sulfanylideneoctan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[[(3S,4S,5R)-5-methoxy-3-methyl-7-sulfanylideneoctan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylpyrrolidine-2-carboxamide (CID 144783040) is (2S)-N-[(2S)-1-[[(3S,4S,5R)-5-methoxy-3-methyl-7-sulfanylideneoctan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[(3S,4S,5R)-5-methoxy-3-methyl-7-sulfanylideneoctan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[(3S,4S,5R)-5-methoxy-3-methyl-7-sulfanylideneoctan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylpyrrolidine-2-carboxamide is CC[C@H](C)[C@@H]([C@@H](CC(C)=S)OC)N(C)C(=O)[C@@H](NC(=O)[C@]1(C)CCCN1)C(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-[[(3S,4S,5R)-5-methoxy-3-methyl-7-sulfanylideneoctan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylpyrrolidine-2-carboxamide?
The InChIKey is XIXKPKMYONFQLG-XGOKJXSNSA-N. The full InChI is InChI=1S/C22H41N3O3S/c1-9-15(4)19(17(28-8)13-16(5)29)25(7)20(26)18(14(2)3)24-21(27)22(6)11-10-12-23-22/h14-15,17-19,23H,9-13H2,1-8H3,(H,24,27)/t15-,17+,18-,19-,22-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[(3S,4S,5R)-5-methoxy-3-methyl-7-sulfanylideneoctan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylpyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-[[(3S,4S,5R)-5-methoxy-3-methyl-7-sulfanylideneoctan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylpyrrolidine-2-carboxamide has a molecular weight of 427.66 g/mol, XLogP of 2.94, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[(3S,4S,5R)-5-methoxy-3-methyl-7-sulfanylideneoctan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 144783040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).