(4S)-4-[[(2R)-6-(acetamidomethyl)-4,5-dihydroxy-3-(2-hydroxyacetyl)-8-phenyl-1,2-dihydronaphthalen-2-yl]methyl]-2-hydroxy-6-oxocyclohexene-1-carboxamide

C29H30N2O8 — CID 88952011

About (4S)-4-[[(2R)-6-(acetamidomethyl)-4,5-dihydroxy-3-(2-hydroxyacetyl)-8-phenyl-1,2-dihydronaphthalen-2-yl]methyl]-2-hydroxy-6-oxocyclohexene-1-carboxamide

(4S)-4-[[(2R)-6-(acetamidomethyl)-4,5-dihydroxy-3-(2-hydroxyacetyl)-8-phenyl-1,2-dihydronaphthalen-2-yl]methyl]-2-hydroxy-6-oxocyclohexene-1-carboxamide (PubChem CID 88952011) has the molecular formula C29H30N2O8 and a molecular weight of 534.57 g/mol. Its IUPAC name is (4S)-4-[[(2R)-6-(acetamidomethyl)-4,5-dihydroxy-3-(2-hydroxyacetyl)-8-phenyl-1,2-dihydronaphthalen-2-yl]methyl]-2-hydroxy-6-oxocyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (4S)-4-[[(2R)-6-(acetamidomethyl)-4,5-dihydroxy-3-(2-hydroxyacetyl)-8-phenyl-1,2-dihydronaphthalen-2-yl]methyl]-2-hydroxy-6-oxocyclohexene-1-carboxamide
• PubChem CID: 88952011
• Molecular Formula: C29H30N2O8
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.20
• IUPAC Name: (4S)-4-[[(2R)-6-(acetamidomethyl)-4,5-dihydroxy-3-(2-hydroxyacetyl)-8-phenyl-1,2-dihydronaphthalen-2-yl]methyl]-2-hydroxy-6-oxocyclohexene-1-carboxamide
• SMILES: CC(=O)NCc1cc(-c2ccccc2)c2c(c1O)C(O)=C(C(=O)CO)[C@H](C[C@@H]1CC(=O)C(C(N)=O)=C(O)C1)C2
• InChI: InChI=1S/C29H30N2O8/c1-14(33)31-12-18-11-19(16-5-3-2-4-6-16)20-10-17(24(23(36)13-32)28(38)25(20)27(18)37)7-15-8-21(34)26(29(30)39)22(35)9-15/h2-6,11,15,17,32,34,37-38H,7-10,12-13H2,1H3,(H2,30,39)(H,31,33)/t15-,17+/m0/s1
• InChIKey: PMEOIFGLQQOLOK-DOTOQJQBSA-N
• XLogP: 2.36
• TPSA: 187.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2R)-6-(acetamidomethyl)-4,5-dihydroxy-3-(2-hydroxyacetyl)-8-phenyl-1,2-dihydronaphthalen-2-yl]methyl]-2-hydroxy-6-oxocyclohexene-1-carboxamide?

The IUPAC name of (4S)-4-[[(2R)-6-(acetamidomethyl)-4,5-dihydroxy-3-(2-hydroxyacetyl)-8-phenyl-1,2-dihydronaphthalen-2-yl]methyl]-2-hydroxy-6-oxocyclohexene-1-carboxamide (CID 88952011) is (4S)-4-[[(2R)-6-(acetamidomethyl)-4,5-dihydroxy-3-(2-hydroxyacetyl)-8-phenyl-1,2-dihydronaphthalen-2-yl]methyl]-2-hydroxy-6-oxocyclohexene-1-carboxamide.

What is the SMILES notation for (4S)-4-[[(2R)-6-(acetamidomethyl)-4,5-dihydroxy-3-(2-hydroxyacetyl)-8-phenyl-1,2-dihydronaphthalen-2-yl]methyl]-2-hydroxy-6-oxocyclohexene-1-carboxamide?

The canonical SMILES for (4S)-4-[[(2R)-6-(acetamidomethyl)-4,5-dihydroxy-3-(2-hydroxyacetyl)-8-phenyl-1,2-dihydronaphthalen-2-yl]methyl]-2-hydroxy-6-oxocyclohexene-1-carboxamide is CC(=O)NCc1cc(-c2ccccc2)c2c(c1O)C(O)=C(C(=O)CO)[C@H](C[C@@H]1CC(=O)C(C(N)=O)=C(O)C1)C2.

What is the InChIKey of (4S)-4-[[(2R)-6-(acetamidomethyl)-4,5-dihydroxy-3-(2-hydroxyacetyl)-8-phenyl-1,2-dihydronaphthalen-2-yl]methyl]-2-hydroxy-6-oxocyclohexene-1-carboxamide?

The InChIKey is PMEOIFGLQQOLOK-DOTOQJQBSA-N. The full InChI is InChI=1S/C29H30N2O8/c1-14(33)31-12-18-11-19(16-5-3-2-4-6-16)20-10-17(24(23(36)13-32)28(38)25(20)27(18)37)7-15-8-21(34)26(29(30)39)22(35)9-15/h2-6,11,15,17,32,34,37-38H,7-10,12-13H2,1H3,(H2,30,39)(H,31,33)/t15-,17+/m0/s1.

What are the key properties of (4S)-4-[[(2R)-6-(acetamidomethyl)-4,5-dihydroxy-3-(2-hydroxyacetyl)-8-phenyl-1,2-dihydronaphthalen-2-yl]methyl]-2-hydroxy-6-oxocyclohexene-1-carboxamide?

(4S)-4-[[(2R)-6-(acetamidomethyl)-4,5-dihydroxy-3-(2-hydroxyacetyl)-8-phenyl-1,2-dihydronaphthalen-2-yl]methyl]-2-hydroxy-6-oxocyclohexene-1-carboxamide has a molecular weight of 534.57 g/mol, XLogP of 2.36, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2R)-6-(acetamidomethyl)-4,5-dihydroxy-3-(2-hydroxyacetyl)-8-phenyl-1,2-dihydronaphthalen-2-yl]methyl]-2-hydroxy-6-oxocyclohexene-1-carboxamide is sourced from PubChem (CID 88952011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).