(2S)-N-[(3S)-1-(benzylamino)-2-hydroxy-1-oxooctan-3-yl]-2-methyl-N'-propylpentanediamide

C24H39N3O4 — CID 59065685

IUPAC(2S)-N-[(3S)-1-(benzylamino)-2-hydroxy-1-oxooctan-3-yl]-2-methyl-N'-propylpentanediamide
SMILESCCCCC[C@H](NC(=O)[C@@H](C)CCC(=O)NCCC)C(O)C(=O)NCc1ccccc1
InChIInChI=1S/C24H39N3O4/c1-4-6-8-13-20(22(29)24(31)26-17-19-11-9-7-10-12-19)27-23(30)18(3)14-15-21(28)25-16-5-2/h7,9-12,18,20,22,29H,4-6,8,13-17H2,1-3H3,(H,25,28)(H,26,31)(H,27,30)/t18-,20-,22?/m0/s1
InChIKeyIOOYESUQZHQHTE-LCODYBDSSA-N
MW433.59 g/mol
LogP2.67
Rot. Bonds15

About (2S)-N-[(3S)-1-(benzylamino)-2-hydroxy-1-oxooctan-3-yl]-2-methyl-N'-propylpentanediamide

(2S)-N-[(3S)-1-(benzylamino)-2-hydroxy-1-oxooctan-3-yl]-2-methyl-N'-propylpentanediamide (PubChem CID 59065685) has the molecular formula C24H39N3O4 and a molecular weight of 433.59 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-(benzylamino)-2-hydroxy-1-oxooctan-3-yl]-2-methyl-N'-propylpentanediamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1-(benzylamino)-2-hydroxy-1-oxooctan-3-yl]-2-methyl-N'-propylpentanediamide
PubChem CID59065685
Molecular FormulaC24H39N3O4
Molecular Weight433.59 g/mol
Exact Mass433.29
IUPAC Name(2S)-N-[(3S)-1-(benzylamino)-2-hydroxy-1-oxooctan-3-yl]-2-methyl-N'-propylpentanediamide
SMILESCCCCC[C@H](NC(=O)[C@@H](C)CCC(=O)NCCC)C(O)C(=O)NCc1ccccc1
InChIInChI=1S/C24H39N3O4/c1-4-6-8-13-20(22(29)24(31)26-17-19-11-9-7-10-12-19)27-23(30)18(3)14-15-21(28)25-16-5-2/h7,9-12,18,20,22,29H,4-6,8,13-17H2,1-3H3,(H,25,28)(H,26,31)(H,27,30)/t18-,20-,22?/m0/s1
InChIKeyIOOYESUQZHQHTE-LCODYBDSSA-N
XLogP2.67
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-N-[(3S)-1-(benzylamino)-2-hydroxy-1-oxooctan-3-yl]-2-methyl-N'-propylpentanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-2-hydroxy-3-[[(2S)-2-methylpentanoyl]amino]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]octanamide
CID 59065694
tert-butyl N-[(2S)-1-(benzylamino)-2-hydroxy-1-oxoheptan-3-yl]carbamate
CID 118389568
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 42706052
5-(benzylamino)-2-methyl-5-oxopentanoic acid
CID 112515547
N-benzylundecanamide
CID 5078198
[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(propylamino)butan-2-yl]carbamic acid
CID 90717635
N'-benzyl-N-propylpropanediamide
CID 108940601
4-[(4S)-1-(benzylamino)-1-oxodecan-4-yl]oxy-4-oxobutanoic acid
CID 10691000
7-amino-N-benzyl-3-(2-methylpentanoylamino)-2-oxoheptanamide
CID 23393715
N-benzyl-4-bromooctanamide
CID 174470522
(2S,3S)-3-amino-N-benzyl-2-hydroxybutanamide
CID 71428233
[(2S)-1-[[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 91129368

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-(benzylamino)-2-hydroxy-1-oxooctan-3-yl]-2-methyl-N'-propylpentanediamide?
The IUPAC name of (2S)-N-[(3S)-1-(benzylamino)-2-hydroxy-1-oxooctan-3-yl]-2-methyl-N'-propylpentanediamide (CID 59065685) is (2S)-N-[(3S)-1-(benzylamino)-2-hydroxy-1-oxooctan-3-yl]-2-methyl-N'-propylpentanediamide.
What is the SMILES notation for (2S)-N-[(3S)-1-(benzylamino)-2-hydroxy-1-oxooctan-3-yl]-2-methyl-N'-propylpentanediamide?
The canonical SMILES for (2S)-N-[(3S)-1-(benzylamino)-2-hydroxy-1-oxooctan-3-yl]-2-methyl-N'-propylpentanediamide is CCCCC[C@H](NC(=O)[C@@H](C)CCC(=O)NCCC)C(O)C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-N-[(3S)-1-(benzylamino)-2-hydroxy-1-oxooctan-3-yl]-2-methyl-N'-propylpentanediamide?
The InChIKey is IOOYESUQZHQHTE-LCODYBDSSA-N. The full InChI is InChI=1S/C24H39N3O4/c1-4-6-8-13-20(22(29)24(31)26-17-19-11-9-7-10-12-19)27-23(30)18(3)14-15-21(28)25-16-5-2/h7,9-12,18,20,22,29H,4-6,8,13-17H2,1-3H3,(H,25,28)(H,26,31)(H,27,30)/t18-,20-,22?/m0/s1.
What are the key properties of (2S)-N-[(3S)-1-(benzylamino)-2-hydroxy-1-oxooctan-3-yl]-2-methyl-N'-propylpentanediamide?
(2S)-N-[(3S)-1-(benzylamino)-2-hydroxy-1-oxooctan-3-yl]-2-methyl-N'-propylpentanediamide has a molecular weight of 433.59 g/mol, XLogP of 2.67, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1-(benzylamino)-2-hydroxy-1-oxooctan-3-yl]-2-methyl-N'-propylpentanediamide is sourced from PubChem (CID 59065685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).