(4S,5S)-4,7-dihydroxy-4-(hydroxymethyl)-5-[[(2R)-5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide;2-(dimethylamino)-N-(4-methylphenyl)acetamide

C31H43N3O8 — CID 158886880

IUPAC(4S,5S)-4,7-dihydroxy-4-(hydroxymethyl)-5-[[(2R)-5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide;2-(dimethylamino)-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(C)C)cc1.Cc1ccc(O)c2c1C[C@@H](C[C@@H](CCO)[C@](O)(CO)C(=O)CC(N)=O)CC2=O
InChIInChI=1S/C20H27NO7.C11H16N2O/c1-11-2-3-15(24)19-14(11)7-12(8-16(19)25)6-13(4-5-22)20(28,10-23)17(26)9-18(21)27;1-9-4-6-10(7-5-9)12-11(14)8-13(2)3/h2-3,12-13,22-24,28H,4-10H2,1H3,(H2,21,27);4-7H,8H2,1-3H3,(H,12,14)/t12-,13-,20-;/m1./s1
InChIKeyJDSWKSQCEXXNKB-UUPJJOCSSA-N
MW585.70 g/mol
LogP1.50
Rot. Bonds12

About (4S,5S)-4,7-dihydroxy-4-(hydroxymethyl)-5-[[(2R)-5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide;2-(dimethylamino)-N-(4-methylphenyl)acetamide

(4S,5S)-4,7-dihydroxy-4-(hydroxymethyl)-5-[[(2R)-5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide;2-(dimethylamino)-N-(4-methylphenyl)acetamide (PubChem CID 158886880) has the molecular formula C31H43N3O8 and a molecular weight of 585.70 g/mol. Its IUPAC name is (4S,5S)-4,7-dihydroxy-4-(hydroxymethyl)-5-[[(2R)-5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide;2-(dimethylamino)-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name(4S,5S)-4,7-dihydroxy-4-(hydroxymethyl)-5-[[(2R)-5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide;2-(dimethylamino)-N-(4-methylphenyl)acetamide
PubChem CID158886880
Molecular FormulaC31H43N3O8
Molecular Weight585.70 g/mol
Exact Mass585.31
IUPAC Name(4S,5S)-4,7-dihydroxy-4-(hydroxymethyl)-5-[[(2R)-5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide;2-(dimethylamino)-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(C)C)cc1.Cc1ccc(O)c2c1C[C@@H](C[C@@H](CCO)[C@](O)(CO)C(=O)CC(N)=O)CC2=O
InChIInChI=1S/C20H27NO7.C11H16N2O/c1-11-2-3-15(24)19-14(11)7-12(8-16(19)25)6-13(4-5-22)20(28,10-23)17(26)9-18(21)27;1-9-4-6-10(7-5-9)12-11(14)8-13(2)3/h2-3,12-13,22-24,28H,4-10H2,1H3,(H2,21,27);4-7H,8H2,1-3H3,(H,12,14)/t12-,13-,20-;/m1./s1
InChIKeyJDSWKSQCEXXNKB-UUPJJOCSSA-N
XLogP1.50
TPSA190.49 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.70
LogP ≤ 51.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,5S)-4,7-dihydroxy-4-(hydroxymethyl)-5-[[(2R)-5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide;2-(dimethylamino)-N-(4-methylphenyl)acetamide with MolForge

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Related Compounds

hexyl N-[[(6R)-6-[(2S,3S)-6-amino-3-hydroxy-2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxohexyl]-4-(dimethylamino)-1-hydroxy-8-oxo-6,7-dihydro-5H-naphthalen-2-yl]methyl]carbamate
CID 118085379
(3S,4S)-2,3-dihydroxy-3-(hydroxymethyl)-4-[[(2R)-5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-6-oxocyclohexene-1-carboxamide
CID 118082982
8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-8-(4-methylphenyl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione
CID 118083061
6-[[8-[(dimethylamino)methyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione
CID 118083389
4-amino-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]pentanamide
CID 120558863
7-hydroxy-4-(hydroxymethyl)-5-[[5-hydroxy-8-(3-methylcyclopenta-1,3-dien-1-yl)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide
CID 118082959
2-[3-hydroxybutyl(methyl)amino]-N-(4-methylphenyl)acetamide
CID 111496814
2-[4-hydroxybutyl(methyl)amino]-N-(4-methylphenyl)acetamide
CID 110931433
2-(dimethylamino)-N-[4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]acetamide
CID 134707110
2-[cyclopropyl(2-hydroxyethyl)amino]-N-(4-methylphenyl)acetamide
CID 60509867
2-[methyl-(4-oxocyclohexyl)amino]-N-(4-methylphenyl)acetamide
CID 79119762
6-[[8-[4-(1-fluoropropan-2-ylamino)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione;molecular hydrogen;hydrate
CID 157387449

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4,7-dihydroxy-4-(hydroxymethyl)-5-[[(2R)-5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide;2-(dimethylamino)-N-(4-methylphenyl)acetamide?
The IUPAC name of (4S,5S)-4,7-dihydroxy-4-(hydroxymethyl)-5-[[(2R)-5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide;2-(dimethylamino)-N-(4-methylphenyl)acetamide (CID 158886880) is (4S,5S)-4,7-dihydroxy-4-(hydroxymethyl)-5-[[(2R)-5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide;2-(dimethylamino)-N-(4-methylphenyl)acetamide.
What is the SMILES notation for (4S,5S)-4,7-dihydroxy-4-(hydroxymethyl)-5-[[(2R)-5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide;2-(dimethylamino)-N-(4-methylphenyl)acetamide?
The canonical SMILES for (4S,5S)-4,7-dihydroxy-4-(hydroxymethyl)-5-[[(2R)-5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide;2-(dimethylamino)-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN(C)C)cc1.Cc1ccc(O)c2c1C[C@@H](C[C@@H](CCO)[C@](O)(CO)C(=O)CC(N)=O)CC2=O.
What is the InChIKey of (4S,5S)-4,7-dihydroxy-4-(hydroxymethyl)-5-[[(2R)-5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide;2-(dimethylamino)-N-(4-methylphenyl)acetamide?
The InChIKey is JDSWKSQCEXXNKB-UUPJJOCSSA-N. The full InChI is InChI=1S/C20H27NO7.C11H16N2O/c1-11-2-3-15(24)19-14(11)7-12(8-16(19)25)6-13(4-5-22)20(28,10-23)17(26)9-18(21)27;1-9-4-6-10(7-5-9)12-11(14)8-13(2)3/h2-3,12-13,22-24,28H,4-10H2,1H3,(H2,21,27);4-7H,8H2,1-3H3,(H,12,14)/t12-,13-,20-;/m1./s1.
What are the key properties of (4S,5S)-4,7-dihydroxy-4-(hydroxymethyl)-5-[[(2R)-5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide;2-(dimethylamino)-N-(4-methylphenyl)acetamide?
(4S,5S)-4,7-dihydroxy-4-(hydroxymethyl)-5-[[(2R)-5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide;2-(dimethylamino)-N-(4-methylphenyl)acetamide has a molecular weight of 585.70 g/mol, XLogP of 1.50, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4,7-dihydroxy-4-(hydroxymethyl)-5-[[(2R)-5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-3-oxoheptanamide;2-(dimethylamino)-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 158886880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).