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

C23H33NO8 — CID 163642476

IUPAC(4S,5S)-5-[[(2R)-8-butoxy-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-4,7-dihydroxy-4-(hydroxymethyl)-3-oxoheptanamide
SMILESCCCCOc1ccc(O)c2c1C[C@@H](C[C@@H](CCO)[C@](O)(CO)C(=O)CC(N)=O)CC2=O
InChIInChI=1S/C23H33NO8/c1-2-3-8-32-19-5-4-17(27)22-16(19)10-14(11-18(22)28)9-15(6-7-25)23(31,13-26)20(29)12-21(24)30/h4-5,14-15,25-27,31H,2-3,6-13H2,1H3,(H2,24,30)/t14-,15-,23-/m1/s1
InChIKeyIFLMZUCCBICRSE-GGOJBBCOSA-N
MW451.52 g/mol
LogP0.87
Rot. Bonds13

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

(4S,5S)-5-[[(2R)-8-butoxy-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-4,7-dihydroxy-4-(hydroxymethyl)-3-oxoheptanamide (PubChem CID 163642476) has the molecular formula C23H33NO8 and a molecular weight of 451.52 g/mol. Its IUPAC name is (4S,5S)-5-[[(2R)-8-butoxy-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-4,7-dihydroxy-4-(hydroxymethyl)-3-oxoheptanamide.

Molecular Properties

Compound Name(4S,5S)-5-[[(2R)-8-butoxy-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-4,7-dihydroxy-4-(hydroxymethyl)-3-oxoheptanamide
PubChem CID163642476
Molecular FormulaC23H33NO8
Molecular Weight451.52 g/mol
Exact Mass451.22
IUPAC Name(4S,5S)-5-[[(2R)-8-butoxy-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-4,7-dihydroxy-4-(hydroxymethyl)-3-oxoheptanamide
SMILESCCCCOc1ccc(O)c2c1C[C@@H](C[C@@H](CCO)[C@](O)(CO)C(=O)CC(N)=O)CC2=O
InChIInChI=1S/C23H33NO8/c1-2-3-8-32-19-5-4-17(27)22-16(19)10-14(11-18(22)28)9-15(6-7-25)23(31,13-26)20(29)12-21(24)30/h4-5,14-15,25-27,31H,2-3,6-13H2,1H3,(H2,24,30)/t14-,15-,23-/m1/s1
InChIKeyIFLMZUCCBICRSE-GGOJBBCOSA-N
XLogP0.87
TPSA167.38 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 50.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[[(2R)-8-butoxy-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-4,7-dihydroxy-4-(hydroxymethyl)-3-oxoheptanamide?
The IUPAC name of (4S,5S)-5-[[(2R)-8-butoxy-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-4,7-dihydroxy-4-(hydroxymethyl)-3-oxoheptanamide (CID 163642476) is (4S,5S)-5-[[(2R)-8-butoxy-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-4,7-dihydroxy-4-(hydroxymethyl)-3-oxoheptanamide.
What is the SMILES notation for (4S,5S)-5-[[(2R)-8-butoxy-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-4,7-dihydroxy-4-(hydroxymethyl)-3-oxoheptanamide?
The canonical SMILES for (4S,5S)-5-[[(2R)-8-butoxy-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-4,7-dihydroxy-4-(hydroxymethyl)-3-oxoheptanamide is CCCCOc1ccc(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)-5-[[(2R)-8-butoxy-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-4,7-dihydroxy-4-(hydroxymethyl)-3-oxoheptanamide?
The InChIKey is IFLMZUCCBICRSE-GGOJBBCOSA-N. The full InChI is InChI=1S/C23H33NO8/c1-2-3-8-32-19-5-4-17(27)22-16(19)10-14(11-18(22)28)9-15(6-7-25)23(31,13-26)20(29)12-21(24)30/h4-5,14-15,25-27,31H,2-3,6-13H2,1H3,(H2,24,30)/t14-,15-,23-/m1/s1.
What are the key properties of (4S,5S)-5-[[(2R)-8-butoxy-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-4,7-dihydroxy-4-(hydroxymethyl)-3-oxoheptanamide?
(4S,5S)-5-[[(2R)-8-butoxy-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-4,7-dihydroxy-4-(hydroxymethyl)-3-oxoheptanamide has a molecular weight of 451.52 g/mol, XLogP of 0.87, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[[(2R)-8-butoxy-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-4,7-dihydroxy-4-(hydroxymethyl)-3-oxoheptanamide is sourced from PubChem (CID 163642476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).