(2R,4S,5S)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-methyl-4-methylsulfanylbutanoyl]amino]octanamide

C23H45N3O4S — CID 59066967

IUPAC(2R,4S,5S)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-methyl-4-methylsulfanylbutanoyl]amino]octanamide
SMILESCCNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)CCSC)C(C)C
InChIInChI=1S/C23H45N3O4S/c1-9-24-23(30)20(15(4)5)26-22(29)17(7)13-19(27)18(12-14(2)3)25-21(28)16(6)10-11-31-8/h14-20,27H,9-13H2,1-8H3,(H,24,30)(H,25,28)(H,26,29)/t16-,17+,18-,19-,20-/m0/s1
InChIKeyNJWGWIYHDXLUKU-WPVAHCMFSA-N
MW459.70 g/mol
LogP2.57
Rot. Bonds15

About (2R,4S,5S)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-methyl-4-methylsulfanylbutanoyl]amino]octanamide

(2R,4S,5S)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-methyl-4-methylsulfanylbutanoyl]amino]octanamide (PubChem CID 59066967) has the molecular formula C23H45N3O4S and a molecular weight of 459.70 g/mol. Its IUPAC name is (2R,4S,5S)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-methyl-4-methylsulfanylbutanoyl]amino]octanamide.

Molecular Properties

Compound Name(2R,4S,5S)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-methyl-4-methylsulfanylbutanoyl]amino]octanamide
PubChem CID59066967
Molecular FormulaC23H45N3O4S
Molecular Weight459.70 g/mol
Exact Mass459.31
IUPAC Name(2R,4S,5S)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-methyl-4-methylsulfanylbutanoyl]amino]octanamide
SMILESCCNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)CCSC)C(C)C
InChIInChI=1S/C23H45N3O4S/c1-9-24-23(30)20(15(4)5)26-22(29)17(7)13-19(27)18(12-14(2)3)25-21(28)16(6)10-11-31-8/h14-20,27H,9-13H2,1-8H3,(H,24,30)(H,25,28)(H,26,29)/t16-,17+,18-,19-,20-/m0/s1
InChIKeyNJWGWIYHDXLUKU-WPVAHCMFSA-N
XLogP2.57
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.70
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R,4S,5S)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-methyl-4-methylsulfanylbutanoyl]amino]octanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-methyl-4-methylsulfanylbutanoyl]amino]octanamide?
The IUPAC name of (2R,4S,5S)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-methyl-4-methylsulfanylbutanoyl]amino]octanamide (CID 59066967) is (2R,4S,5S)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-methyl-4-methylsulfanylbutanoyl]amino]octanamide.
What is the SMILES notation for (2R,4S,5S)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-methyl-4-methylsulfanylbutanoyl]amino]octanamide?
The canonical SMILES for (2R,4S,5S)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-methyl-4-methylsulfanylbutanoyl]amino]octanamide is CCNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)CCSC)C(C)C.
What is the InChIKey of (2R,4S,5S)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-methyl-4-methylsulfanylbutanoyl]amino]octanamide?
The InChIKey is NJWGWIYHDXLUKU-WPVAHCMFSA-N. The full InChI is InChI=1S/C23H45N3O4S/c1-9-24-23(30)20(15(4)5)26-22(29)17(7)13-19(27)18(12-14(2)3)25-21(28)16(6)10-11-31-8/h14-20,27H,9-13H2,1-8H3,(H,24,30)(H,25,28)(H,26,29)/t16-,17+,18-,19-,20-/m0/s1.
What are the key properties of (2R,4S,5S)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-methyl-4-methylsulfanylbutanoyl]amino]octanamide?
(2R,4S,5S)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-methyl-4-methylsulfanylbutanoyl]amino]octanamide has a molecular weight of 459.70 g/mol, XLogP of 2.57, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-methyl-4-methylsulfanylbutanoyl]amino]octanamide is sourced from PubChem (CID 59066967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).