6-benzyl-4-[2-(phenylmethoxycarbonylamino)ethoxycarbonylamino]naphthalene-2-carboxylic acid

C29H26N2O6 — CID 146590905

IUPAC6-benzyl-4-[2-(phenylmethoxycarbonylamino)ethoxycarbonylamino]naphthalene-2-carboxylic acid
SMILESO=C(NCCOC(=O)Nc1cc(C(=O)O)cc2ccc(Cc3ccccc3)cc12)OCc1ccccc1
InChIInChI=1S/C29H26N2O6/c32-27(33)24-17-23-12-11-22(15-20-7-3-1-4-8-20)16-25(23)26(18-24)31-29(35)36-14-13-30-28(34)37-19-21-9-5-2-6-10-21/h1-12,16-18H,13-15,19H2,(H,30,34)(H,31,35)(H,32,33)
InChIKeyVEFHXHDFPOPQPL-UHFFFAOYSA-N
MW498.54 g/mol
LogP5.60
Rot. Bonds9

About 6-benzyl-4-[2-(phenylmethoxycarbonylamino)ethoxycarbonylamino]naphthalene-2-carboxylic acid

6-benzyl-4-[2-(phenylmethoxycarbonylamino)ethoxycarbonylamino]naphthalene-2-carboxylic acid (PubChem CID 146590905) has the molecular formula C29H26N2O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is 6-benzyl-4-[2-(phenylmethoxycarbonylamino)ethoxycarbonylamino]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-benzyl-4-[2-(phenylmethoxycarbonylamino)ethoxycarbonylamino]naphthalene-2-carboxylic acid
PubChem CID146590905
Molecular FormulaC29H26N2O6
Molecular Weight498.54 g/mol
Exact Mass498.18
IUPAC Name6-benzyl-4-[2-(phenylmethoxycarbonylamino)ethoxycarbonylamino]naphthalene-2-carboxylic acid
SMILESO=C(NCCOC(=O)Nc1cc(C(=O)O)cc2ccc(Cc3ccccc3)cc12)OCc1ccccc1
InChIInChI=1S/C29H26N2O6/c32-27(33)24-17-23-12-11-22(15-20-7-3-1-4-8-20)16-25(23)26(18-24)31-29(35)36-14-13-30-28(34)37-19-21-9-5-2-6-10-21/h1-12,16-18H,13-15,19H2,(H,30,34)(H,31,35)(H,32,33)
InChIKeyVEFHXHDFPOPQPL-UHFFFAOYSA-N
XLogP5.60
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.54
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(phenylmethoxycarbonylamino)ethyl N-(7-benzylnaphthalen-1-yl)carbamate
CID 146590877
4-fluoro-3-(phenylmethoxycarbonylamino)benzoic acid
CID 60827338
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
4-(phenylmethoxycarbonylaminomethyl)benzoic acid
CID 1479997
benzyl N-(3-methoxynaphthalen-1-yl)carbamate
CID 23023062
benzyl N-[2-(2-hydroxyethylamino)oxyethyl]carbamate
CID 89049973
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 162341693
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
benzyl N-(2-benzamidoethyl)carbamate
CID 12715872

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-4-[2-(phenylmethoxycarbonylamino)ethoxycarbonylamino]naphthalene-2-carboxylic acid?
The IUPAC name of 6-benzyl-4-[2-(phenylmethoxycarbonylamino)ethoxycarbonylamino]naphthalene-2-carboxylic acid (CID 146590905) is 6-benzyl-4-[2-(phenylmethoxycarbonylamino)ethoxycarbonylamino]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-benzyl-4-[2-(phenylmethoxycarbonylamino)ethoxycarbonylamino]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-benzyl-4-[2-(phenylmethoxycarbonylamino)ethoxycarbonylamino]naphthalene-2-carboxylic acid is O=C(NCCOC(=O)Nc1cc(C(=O)O)cc2ccc(Cc3ccccc3)cc12)OCc1ccccc1.
What is the InChIKey of 6-benzyl-4-[2-(phenylmethoxycarbonylamino)ethoxycarbonylamino]naphthalene-2-carboxylic acid?
The InChIKey is VEFHXHDFPOPQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O6/c32-27(33)24-17-23-12-11-22(15-20-7-3-1-4-8-20)16-25(23)26(18-24)31-29(35)36-14-13-30-28(34)37-19-21-9-5-2-6-10-21/h1-12,16-18H,13-15,19H2,(H,30,34)(H,31,35)(H,32,33).
What are the key properties of 6-benzyl-4-[2-(phenylmethoxycarbonylamino)ethoxycarbonylamino]naphthalene-2-carboxylic acid?
6-benzyl-4-[2-(phenylmethoxycarbonylamino)ethoxycarbonylamino]naphthalene-2-carboxylic acid has a molecular weight of 498.54 g/mol, XLogP of 5.60, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-4-[2-(phenylmethoxycarbonylamino)ethoxycarbonylamino]naphthalene-2-carboxylic acid is sourced from PubChem (CID 146590905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).