(3S)-2-hydroxy-3-[[(2S)-2-methylpentanoyl]amino]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]octanamide

C24H38N2O4 — CID 59065694

IUPAC(3S)-2-hydroxy-3-[[(2S)-2-methylpentanoyl]amino]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]octanamide
SMILESCCCCC[C@H](NC(=O)[C@@H](C)CCC)C(O)C(=O)N[C@@H](Cc1ccccc1)C(C)=O
InChIInChI=1S/C24H38N2O4/c1-5-7-9-15-20(25-23(29)17(3)12-6-2)22(28)24(30)26-21(18(4)27)16-19-13-10-8-11-14-19/h8,10-11,13-14,17,20-22,28H,5-7,9,12,15-16H2,1-4H3,(H,25,29)(H,26,30)/t17-,20-,21-,22?/m0/s1
InChIKeyZCRRVXLZKKXMCG-JCRWLZENSA-N
MW418.58 g/mol
LogP3.17
Rot. Bonds14

About (3S)-2-hydroxy-3-[[(2S)-2-methylpentanoyl]amino]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]octanamide

(3S)-2-hydroxy-3-[[(2S)-2-methylpentanoyl]amino]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]octanamide (PubChem CID 59065694) has the molecular formula C24H38N2O4 and a molecular weight of 418.58 g/mol. Its IUPAC name is (3S)-2-hydroxy-3-[[(2S)-2-methylpentanoyl]amino]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]octanamide.

Molecular Properties

Compound Name(3S)-2-hydroxy-3-[[(2S)-2-methylpentanoyl]amino]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]octanamide
PubChem CID59065694
Molecular FormulaC24H38N2O4
Molecular Weight418.58 g/mol
Exact Mass418.28
IUPAC Name(3S)-2-hydroxy-3-[[(2S)-2-methylpentanoyl]amino]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]octanamide
SMILESCCCCC[C@H](NC(=O)[C@@H](C)CCC)C(O)C(=O)N[C@@H](Cc1ccccc1)C(C)=O
InChIInChI=1S/C24H38N2O4/c1-5-7-9-15-20(25-23(29)17(3)12-6-2)22(28)24(30)26-21(18(4)27)16-19-13-10-8-11-14-19/h8,10-11,13-14,17,20-22,28H,5-7,9,12,15-16H2,1-4H3,(H,25,29)(H,26,30)/t17-,20-,21-,22?/m0/s1
InChIKeyZCRRVXLZKKXMCG-JCRWLZENSA-N
XLogP3.17
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-2-hydroxy-3-[[(2S)-2-methylpentanoyl]amino]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]octanamide with MolForge

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Related Compounds

2-hydroxy-3-(2-methylpentanoylamino)-N-(2-oxohexan-3-yl)octanamide
CID 23393718
(2S)-N-[(3S)-1-(benzylamino)-2-hydroxy-1-oxooctan-3-yl]-2-methyl-N'-propylpentanediamide
CID 59065685
2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]octanoic acid
CID 90655730
2-methyl-N-(3-oxo-1-phenylbutan-2-yl)-3-phosphanylpropanamide;2-[(2-methyl-3-phosphanylpropanoyl)amino]-3-phenylpropanoic acid
CID 158368568
phenyl N-[1-[[1-[[(2S,3S)-2-hydroxynonan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 100982788
2-amino-N-octan-2-yl-3-phenylpropanamide
CID 43711429
(2R)-2-amino-N-octan-2-yl-3-phenylpropanamide
CID 78985477
(2S)-2-[(2-amino-3-phenylpropanoyl)amino]pentanoic acid
CID 103869775
2-amino-6-(methylamino)-N-(3-oxo-1-phenylbutan-2-yl)hexanamide
CID 177226599
(2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid
CID 82984626
(2S)-4-methyl-2-(methylamino)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]pentanamide
CID 122429933
(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide
CID 101010140

Frequently Asked Questions

What is the IUPAC name of (3S)-2-hydroxy-3-[[(2S)-2-methylpentanoyl]amino]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]octanamide?
The IUPAC name of (3S)-2-hydroxy-3-[[(2S)-2-methylpentanoyl]amino]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]octanamide (CID 59065694) is (3S)-2-hydroxy-3-[[(2S)-2-methylpentanoyl]amino]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]octanamide.
What is the SMILES notation for (3S)-2-hydroxy-3-[[(2S)-2-methylpentanoyl]amino]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]octanamide?
The canonical SMILES for (3S)-2-hydroxy-3-[[(2S)-2-methylpentanoyl]amino]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]octanamide is CCCCC[C@H](NC(=O)[C@@H](C)CCC)C(O)C(=O)N[C@@H](Cc1ccccc1)C(C)=O.
What is the InChIKey of (3S)-2-hydroxy-3-[[(2S)-2-methylpentanoyl]amino]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]octanamide?
The InChIKey is ZCRRVXLZKKXMCG-JCRWLZENSA-N. The full InChI is InChI=1S/C24H38N2O4/c1-5-7-9-15-20(25-23(29)17(3)12-6-2)22(28)24(30)26-21(18(4)27)16-19-13-10-8-11-14-19/h8,10-11,13-14,17,20-22,28H,5-7,9,12,15-16H2,1-4H3,(H,25,29)(H,26,30)/t17-,20-,21-,22?/m0/s1.
What are the key properties of (3S)-2-hydroxy-3-[[(2S)-2-methylpentanoyl]amino]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]octanamide?
(3S)-2-hydroxy-3-[[(2S)-2-methylpentanoyl]amino]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]octanamide has a molecular weight of 418.58 g/mol, XLogP of 3.17, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-hydroxy-3-[[(2S)-2-methylpentanoyl]amino]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]octanamide is sourced from PubChem (CID 59065694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).