(6S)-6-[benzyl(methyl)amino]-2,4-dihydroxy-4,7-dimethyl-2-[(3S)-3-(methylamino)-2-oxobutyl]-3,5-dioxononanoic acid

C24H36N2O7 — CID 67719146

IUPAC(6S)-6-[benzyl(methyl)amino]-2,4-dihydroxy-4,7-dimethyl-2-[(3S)-3-(methylamino)-2-oxobutyl]-3,5-dioxononanoic acid
SMILESCCC(C)[C@@H](C(=O)C(C)(O)C(=O)C(O)(CC(=O)[C@H](C)NC)C(=O)O)N(C)Cc1ccccc1
InChIInChI=1S/C24H36N2O7/c1-7-15(2)19(26(6)14-17-11-9-8-10-12-17)20(28)23(4,32)21(29)24(33,22(30)31)13-18(27)16(3)25-5/h8-12,15-16,19,25,32-33H,7,13-14H2,1-6H3,(H,30,31)/t15?,16-,19-,23?,24?/m0/s1
InChIKeyZLXSYMKEZDCGCB-ABMLTAGOSA-N
MW464.56 g/mol
LogP0.81
Rot. Bonds14

About (6S)-6-[benzyl(methyl)amino]-2,4-dihydroxy-4,7-dimethyl-2-[(3S)-3-(methylamino)-2-oxobutyl]-3,5-dioxononanoic acid

(6S)-6-[benzyl(methyl)amino]-2,4-dihydroxy-4,7-dimethyl-2-[(3S)-3-(methylamino)-2-oxobutyl]-3,5-dioxononanoic acid (PubChem CID 67719146) has the molecular formula C24H36N2O7 and a molecular weight of 464.56 g/mol. Its IUPAC name is (6S)-6-[benzyl(methyl)amino]-2,4-dihydroxy-4,7-dimethyl-2-[(3S)-3-(methylamino)-2-oxobutyl]-3,5-dioxononanoic acid.

Molecular Properties

Compound Name(6S)-6-[benzyl(methyl)amino]-2,4-dihydroxy-4,7-dimethyl-2-[(3S)-3-(methylamino)-2-oxobutyl]-3,5-dioxononanoic acid
PubChem CID67719146
Molecular FormulaC24H36N2O7
Molecular Weight464.56 g/mol
Exact Mass464.25
IUPAC Name(6S)-6-[benzyl(methyl)amino]-2,4-dihydroxy-4,7-dimethyl-2-[(3S)-3-(methylamino)-2-oxobutyl]-3,5-dioxononanoic acid
SMILESCCC(C)[C@@H](C(=O)C(C)(O)C(=O)C(O)(CC(=O)[C@H](C)NC)C(=O)O)N(C)Cc1ccccc1
InChIInChI=1S/C24H36N2O7/c1-7-15(2)19(26(6)14-17-11-9-8-10-12-17)20(28)23(4,32)21(29)24(33,22(30)31)13-18(27)16(3)25-5/h8-12,15-16,19,25,32-33H,7,13-14H2,1-6H3,(H,30,31)/t15?,16-,19-,23?,24?/m0/s1
InChIKeyZLXSYMKEZDCGCB-ABMLTAGOSA-N
XLogP0.81
TPSA144.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (6S)-6-[benzyl(methyl)amino]-2,4-dihydroxy-4,7-dimethyl-2-[(3S)-3-(methylamino)-2-oxobutyl]-3,5-dioxononanoic acid 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

tert-butyl (5S)-2-[(4S)-4-[benzyl(methyl)amino]-2-hydroxy-2-methyl-3-oxopentanoyl]-2-hydroxy-6-methyl-5-(methylamino)-4-oxooctanoate
CID 67719369
methyl 2-[benzyl(methyl)amino]-3-methylpentanoate
CID 146455513
tert-butyl (4S,5S)-4-[benzyl(methyl)amino]-2-(1-hydroxypropan-2-yl)-5-methyl-3-oxoheptanoate
CID 22862111
(6S)-4-(2,2-dimethylpropyl)-2,4-dihydroxy-6-(methylamino)-2-[(3R)-3-(methylamino)-2-oxo-4-phenylbutyl]-3,5-dioxo-7-phenylheptanoic acid
CID 67764799
3-(methylamino)-1-phenylbutan-2-one
CID 116564854
(5S)-2-[(2S,3S)-2-[[(2S,3S)-2-[benzyl(methyl)amino]-3-methylpentanoyl]-methylamino]-7-hydroxy-3-methyloctanoyl]oxy-2-(2-hydroxypropyl)-5-(methylamino)-4-oxo-6-phenylhexanoic acid
CID 67771935
methyl (3R)-3-[benzyl(methyl)amino]butanoate
CID 11680162
3-[benzyl(methyl)amino]-2-methylbutan-2-ol
CID 130666424
(2S,4S,5S)-2-hydroxy-4-[2-hydroxypropanoyl(methyl)amino]-2,5-dimethyl-3-oxoheptanoic acid
CID 140968568
N-benzyl-N-methylbutan-2-amine
CID 15496809
[(5S)-2-methyl-5-(methylamino)hexan-2-yl] (3R,4S,5S)-4-[benzyl(methyl)amino]-3-methoxy-5-methylheptanoate
CID 146572220
N-[1-[benzyl(propan-2-yl)amino]propan-2-yl]-2-ethylbutanamide
CID 110284620

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[benzyl(methyl)amino]-2,4-dihydroxy-4,7-dimethyl-2-[(3S)-3-(methylamino)-2-oxobutyl]-3,5-dioxononanoic acid?
The IUPAC name of (6S)-6-[benzyl(methyl)amino]-2,4-dihydroxy-4,7-dimethyl-2-[(3S)-3-(methylamino)-2-oxobutyl]-3,5-dioxononanoic acid (CID 67719146) is (6S)-6-[benzyl(methyl)amino]-2,4-dihydroxy-4,7-dimethyl-2-[(3S)-3-(methylamino)-2-oxobutyl]-3,5-dioxononanoic acid.
What is the SMILES notation for (6S)-6-[benzyl(methyl)amino]-2,4-dihydroxy-4,7-dimethyl-2-[(3S)-3-(methylamino)-2-oxobutyl]-3,5-dioxononanoic acid?
The canonical SMILES for (6S)-6-[benzyl(methyl)amino]-2,4-dihydroxy-4,7-dimethyl-2-[(3S)-3-(methylamino)-2-oxobutyl]-3,5-dioxononanoic acid is CCC(C)[C@@H](C(=O)C(C)(O)C(=O)C(O)(CC(=O)[C@H](C)NC)C(=O)O)N(C)Cc1ccccc1.
What is the InChIKey of (6S)-6-[benzyl(methyl)amino]-2,4-dihydroxy-4,7-dimethyl-2-[(3S)-3-(methylamino)-2-oxobutyl]-3,5-dioxononanoic acid?
The InChIKey is ZLXSYMKEZDCGCB-ABMLTAGOSA-N. The full InChI is InChI=1S/C24H36N2O7/c1-7-15(2)19(26(6)14-17-11-9-8-10-12-17)20(28)23(4,32)21(29)24(33,22(30)31)13-18(27)16(3)25-5/h8-12,15-16,19,25,32-33H,7,13-14H2,1-6H3,(H,30,31)/t15?,16-,19-,23?,24?/m0/s1.
What are the key properties of (6S)-6-[benzyl(methyl)amino]-2,4-dihydroxy-4,7-dimethyl-2-[(3S)-3-(methylamino)-2-oxobutyl]-3,5-dioxononanoic acid?
(6S)-6-[benzyl(methyl)amino]-2,4-dihydroxy-4,7-dimethyl-2-[(3S)-3-(methylamino)-2-oxobutyl]-3,5-dioxononanoic acid has a molecular weight of 464.56 g/mol, XLogP of 0.81, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[benzyl(methyl)amino]-2,4-dihydroxy-4,7-dimethyl-2-[(3S)-3-(methylamino)-2-oxobutyl]-3,5-dioxononanoic acid is sourced from PubChem (CID 67719146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).