(E,2R,3S,7S,8S)-8-amino-2-benzyl-3,7-dihydroxy-9-(4-hydroxy-2,6-dimethylphenyl)-N-(2-phenylethyl)non-4-enamide

C32H40N2O4 — CID 10941213

IUPAC(E,2R,3S,7S,8S)-8-amino-2-benzyl-3,7-dihydroxy-9-(4-hydroxy-2,6-dimethylphenyl)-N-(2-phenylethyl)non-4-enamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)[C@@H](O)C/C=C/[C@H](O)[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChIInChI=1S/C32H40N2O4/c1-22-18-26(35)19-23(2)27(22)21-29(33)31(37)15-9-14-30(36)28(20-25-12-7-4-8-13-25)32(38)34-17-16-24-10-5-3-6-11-24/h3-14,18-19,28-31,35-37H,15-17,20-21,33H2,1-2H3,(H,34,38)/b14-9+/t28-,29+,30+,31+/m1/s1
InChIKeySVOIYZOGBVGZOD-JKROCSJBSA-N
MW516.68 g/mol
LogP3.76
Rot. Bonds13

About (E,2R,3S,7S,8S)-8-amino-2-benzyl-3,7-dihydroxy-9-(4-hydroxy-2,6-dimethylphenyl)-N-(2-phenylethyl)non-4-enamide

(E,2R,3S,7S,8S)-8-amino-2-benzyl-3,7-dihydroxy-9-(4-hydroxy-2,6-dimethylphenyl)-N-(2-phenylethyl)non-4-enamide (PubChem CID 10941213) has the molecular formula C32H40N2O4 and a molecular weight of 516.68 g/mol. Its IUPAC name is (E,2R,3S,7S,8S)-8-amino-2-benzyl-3,7-dihydroxy-9-(4-hydroxy-2,6-dimethylphenyl)-N-(2-phenylethyl)non-4-enamide.

Molecular Properties

Compound Name(E,2R,3S,7S,8S)-8-amino-2-benzyl-3,7-dihydroxy-9-(4-hydroxy-2,6-dimethylphenyl)-N-(2-phenylethyl)non-4-enamide
PubChem CID10941213
Molecular FormulaC32H40N2O4
Molecular Weight516.68 g/mol
Exact Mass516.30
IUPAC Name(E,2R,3S,7S,8S)-8-amino-2-benzyl-3,7-dihydroxy-9-(4-hydroxy-2,6-dimethylphenyl)-N-(2-phenylethyl)non-4-enamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)[C@@H](O)C/C=C/[C@H](O)[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChIInChI=1S/C32H40N2O4/c1-22-18-26(35)19-23(2)27(22)21-29(33)31(37)15-9-14-30(36)28(20-25-12-7-4-8-13-25)32(38)34-17-16-24-10-5-3-6-11-24/h3-14,18-19,28-31,35-37H,15-17,20-21,33H2,1-2H3,(H,34,38)/b14-9+/t28-,29+,30+,31+/m1/s1
InChIKeySVOIYZOGBVGZOD-JKROCSJBSA-N
XLogP3.76
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.68
LogP ≤ 53.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2R,3S,7S,8S)-8-amino-2-benzyl-3,7-dihydroxy-9-(4-hydroxy-2,6-dimethylphenyl)-N-(2-phenylethyl)non-4-enamide?
The IUPAC name of (E,2R,3S,7S,8S)-8-amino-2-benzyl-3,7-dihydroxy-9-(4-hydroxy-2,6-dimethylphenyl)-N-(2-phenylethyl)non-4-enamide (CID 10941213) is (E,2R,3S,7S,8S)-8-amino-2-benzyl-3,7-dihydroxy-9-(4-hydroxy-2,6-dimethylphenyl)-N-(2-phenylethyl)non-4-enamide.
What is the SMILES notation for (E,2R,3S,7S,8S)-8-amino-2-benzyl-3,7-dihydroxy-9-(4-hydroxy-2,6-dimethylphenyl)-N-(2-phenylethyl)non-4-enamide?
The canonical SMILES for (E,2R,3S,7S,8S)-8-amino-2-benzyl-3,7-dihydroxy-9-(4-hydroxy-2,6-dimethylphenyl)-N-(2-phenylethyl)non-4-enamide is Cc1cc(O)cc(C)c1C[C@H](N)[C@@H](O)C/C=C/[C@H](O)[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1.
What is the InChIKey of (E,2R,3S,7S,8S)-8-amino-2-benzyl-3,7-dihydroxy-9-(4-hydroxy-2,6-dimethylphenyl)-N-(2-phenylethyl)non-4-enamide?
The InChIKey is SVOIYZOGBVGZOD-JKROCSJBSA-N. The full InChI is InChI=1S/C32H40N2O4/c1-22-18-26(35)19-23(2)27(22)21-29(33)31(37)15-9-14-30(36)28(20-25-12-7-4-8-13-25)32(38)34-17-16-24-10-5-3-6-11-24/h3-14,18-19,28-31,35-37H,15-17,20-21,33H2,1-2H3,(H,34,38)/b14-9+/t28-,29+,30+,31+/m1/s1.
What are the key properties of (E,2R,3S,7S,8S)-8-amino-2-benzyl-3,7-dihydroxy-9-(4-hydroxy-2,6-dimethylphenyl)-N-(2-phenylethyl)non-4-enamide?
(E,2R,3S,7S,8S)-8-amino-2-benzyl-3,7-dihydroxy-9-(4-hydroxy-2,6-dimethylphenyl)-N-(2-phenylethyl)non-4-enamide has a molecular weight of 516.68 g/mol, XLogP of 3.76, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3S,7S,8S)-8-amino-2-benzyl-3,7-dihydroxy-9-(4-hydroxy-2,6-dimethylphenyl)-N-(2-phenylethyl)non-4-enamide is sourced from PubChem (CID 10941213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).