sodium (2R,3R)-3-(2-hydroxyethoxy)-2-(5-naphthalen-2-ylpentoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoate

C36H42NNaO6 — CID 139832542

IUPACsodium (2R,3R)-3-(2-hydroxyethoxy)-2-(5-naphthalen-2-ylpentoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoate
SMILESO=C([O-])[C@H](OCCCCCc1ccc2ccccc2c1)[C@@H](OCCO)C(=O)NCCCCCc1ccc2ccccc2c1.[Na+]
InChIInChI=1S/C36H43NO6.Na/c38-22-24-43-33(35(39)37-21-9-1-3-11-27-17-19-29-13-5-7-15-31(29)25-27)34(36(40)41)42-23-10-2-4-12-28-18-20-30-14-6-8-16-32(30)26-28;/h5-8,13-20,25-26,33-34,38H,1-4,9-12,21-24H2,(H,37,39)(H,40,41);/q;+1/p-1/t33-,34-;/m1./s1
InChIKeyXNWKMKXCSIGRRP-YDXXJHAFSA-M
MW607.72 g/mol
LogP1.75
Rot. Bonds19

About sodium (2R,3R)-3-(2-hydroxyethoxy)-2-(5-naphthalen-2-ylpentoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoate

sodium (2R,3R)-3-(2-hydroxyethoxy)-2-(5-naphthalen-2-ylpentoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoate (PubChem CID 139832542) has the molecular formula C36H42NNaO6 and a molecular weight of 607.72 g/mol. Its IUPAC name is sodium (2R,3R)-3-(2-hydroxyethoxy)-2-(5-naphthalen-2-ylpentoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoate.

Molecular Properties

Compound Namesodium (2R,3R)-3-(2-hydroxyethoxy)-2-(5-naphthalen-2-ylpentoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoate
PubChem CID139832542
Molecular FormulaC36H42NNaO6
Molecular Weight607.72 g/mol
Exact Mass607.29
IUPAC Namesodium (2R,3R)-3-(2-hydroxyethoxy)-2-(5-naphthalen-2-ylpentoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoate
SMILESO=C([O-])[C@H](OCCCCCc1ccc2ccccc2c1)[C@@H](OCCO)C(=O)NCCCCCc1ccc2ccccc2c1.[Na+]
InChIInChI=1S/C36H43NO6.Na/c38-22-24-43-33(35(39)37-21-9-1-3-11-27-17-19-29-13-5-7-15-31(29)25-27)34(36(40)41)42-23-10-2-4-12-28-18-20-30-14-6-8-16-32(30)26-28;/h5-8,13-20,25-26,33-34,38H,1-4,9-12,21-24H2,(H,37,39)(H,40,41);/q;+1/p-1/t33-,34-;/m1./s1
InChIKeyXNWKMKXCSIGRRP-YDXXJHAFSA-M
XLogP1.75
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.72
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (2R,3R)-3-(2-hydroxyethoxy)-2-(5-naphthalen-2-ylpentoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoate?
The IUPAC name of sodium (2R,3R)-3-(2-hydroxyethoxy)-2-(5-naphthalen-2-ylpentoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoate (CID 139832542) is sodium (2R,3R)-3-(2-hydroxyethoxy)-2-(5-naphthalen-2-ylpentoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoate.
What is the SMILES notation for sodium (2R,3R)-3-(2-hydroxyethoxy)-2-(5-naphthalen-2-ylpentoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoate?
The canonical SMILES for sodium (2R,3R)-3-(2-hydroxyethoxy)-2-(5-naphthalen-2-ylpentoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoate is O=C([O-])[C@H](OCCCCCc1ccc2ccccc2c1)[C@@H](OCCO)C(=O)NCCCCCc1ccc2ccccc2c1.[Na+].
What is the InChIKey of sodium (2R,3R)-3-(2-hydroxyethoxy)-2-(5-naphthalen-2-ylpentoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoate?
The InChIKey is XNWKMKXCSIGRRP-YDXXJHAFSA-M. The full InChI is InChI=1S/C36H43NO6.Na/c38-22-24-43-33(35(39)37-21-9-1-3-11-27-17-19-29-13-5-7-15-31(29)25-27)34(36(40)41)42-23-10-2-4-12-28-18-20-30-14-6-8-16-32(30)26-28;/h5-8,13-20,25-26,33-34,38H,1-4,9-12,21-24H2,(H,37,39)(H,40,41);/q;+1/p-1/t33-,34-;/m1./s1.
What are the key properties of sodium (2R,3R)-3-(2-hydroxyethoxy)-2-(5-naphthalen-2-ylpentoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoate?
sodium (2R,3R)-3-(2-hydroxyethoxy)-2-(5-naphthalen-2-ylpentoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoate has a molecular weight of 607.72 g/mol, XLogP of 1.75, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2R,3R)-3-(2-hydroxyethoxy)-2-(5-naphthalen-2-ylpentoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoate is sourced from PubChem (CID 139832542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).