(2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-(4-methylpentanoylamino)-4-methylsulfanylbutanoyl]amino]octanamide

C25H49N3O4S — CID 25163980

IUPAC(2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-(4-methylpentanoylamino)-4-methylsulfanylbutanoyl]amino]octanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)CCC(C)C
InChIInChI=1S/C25H49N3O4S/c1-8-9-13-26-24(31)19(6)16-22(29)21(15-18(4)5)28-25(32)20(12-14-33-7)27-23(30)11-10-17(2)3/h17-22,29H,8-16H2,1-7H3,(H,26,31)(H,27,30)(H,28,32)/t19-,20+,21+,22+/m1/s1
InChIKeyXTRMRNMVFXWTCC-MLNNCEHLSA-N
MW487.75 g/mol
LogP3.49
Rot. Bonds18

About (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-(4-methylpentanoylamino)-4-methylsulfanylbutanoyl]amino]octanamide

(2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-(4-methylpentanoylamino)-4-methylsulfanylbutanoyl]amino]octanamide (PubChem CID 25163980) has the molecular formula C25H49N3O4S and a molecular weight of 487.75 g/mol. Its IUPAC name is (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-(4-methylpentanoylamino)-4-methylsulfanylbutanoyl]amino]octanamide.

Molecular Properties

Compound Name(2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-(4-methylpentanoylamino)-4-methylsulfanylbutanoyl]amino]octanamide
PubChem CID25163980
Molecular FormulaC25H49N3O4S
Molecular Weight487.75 g/mol
Exact Mass487.34
IUPAC Name(2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-(4-methylpentanoylamino)-4-methylsulfanylbutanoyl]amino]octanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)CCC(C)C
InChIInChI=1S/C25H49N3O4S/c1-8-9-13-26-24(31)19(6)16-22(29)21(15-18(4)5)28-25(32)20(12-14-33-7)27-23(30)11-10-17(2)3/h17-22,29H,8-16H2,1-7H3,(H,26,31)(H,27,30)(H,28,32)/t19-,20+,21+,22+/m1/s1
InChIKeyXTRMRNMVFXWTCC-MLNNCEHLSA-N
XLogP3.49
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.75
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-(4-methylpentanoylamino)-4-methylsulfanylbutanoyl]amino]octanamide?
The IUPAC name of (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-(4-methylpentanoylamino)-4-methylsulfanylbutanoyl]amino]octanamide (CID 25163980) is (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-(4-methylpentanoylamino)-4-methylsulfanylbutanoyl]amino]octanamide.
What is the SMILES notation for (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-(4-methylpentanoylamino)-4-methylsulfanylbutanoyl]amino]octanamide?
The canonical SMILES for (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-(4-methylpentanoylamino)-4-methylsulfanylbutanoyl]amino]octanamide is CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)CCC(C)C.
What is the InChIKey of (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-(4-methylpentanoylamino)-4-methylsulfanylbutanoyl]amino]octanamide?
The InChIKey is XTRMRNMVFXWTCC-MLNNCEHLSA-N. The full InChI is InChI=1S/C25H49N3O4S/c1-8-9-13-26-24(31)19(6)16-22(29)21(15-18(4)5)28-25(32)20(12-14-33-7)27-23(30)11-10-17(2)3/h17-22,29H,8-16H2,1-7H3,(H,26,31)(H,27,30)(H,28,32)/t19-,20+,21+,22+/m1/s1.
What are the key properties of (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-(4-methylpentanoylamino)-4-methylsulfanylbutanoyl]amino]octanamide?
(2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-(4-methylpentanoylamino)-4-methylsulfanylbutanoyl]amino]octanamide has a molecular weight of 487.75 g/mol, XLogP of 3.49, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-(4-methylpentanoylamino)-4-methylsulfanylbutanoyl]amino]octanamide is sourced from PubChem (CID 25163980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).