2-[[6-[(2-formylphenyl)carbamoyl]-5-hydroxynaphthalen-1-yl]-tetradecylcarbamoyl]sulfanylacetic acid

C35H44N2O6S — CID 20818355

IUPAC2-[[6-[(2-formylphenyl)carbamoyl]-5-hydroxynaphthalen-1-yl]-tetradecylcarbamoyl]sulfanylacetic acid
SMILESCCCCCCCCCCCCCCN(C(=O)SCC(=O)O)c1cccc2c(O)c(C(=O)Nc3ccccc3C=O)ccc12
InChIInChI=1S/C35H44N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-15-23-37(35(43)44-25-32(39)40)31-20-16-18-28-27(31)21-22-29(33(28)41)34(42)36-30-19-14-13-17-26(30)24-38/h13-14,16-22,24,41H,2-12,15,23,25H2,1H3,(H,36,42)(H,39,40)
InChIKeyOYFORPPVNBFUAW-UHFFFAOYSA-N
MW620.81 g/mol
LogP9.06
Rot. Bonds19

About 2-[[6-[(2-formylphenyl)carbamoyl]-5-hydroxynaphthalen-1-yl]-tetradecylcarbamoyl]sulfanylacetic acid

2-[[6-[(2-formylphenyl)carbamoyl]-5-hydroxynaphthalen-1-yl]-tetradecylcarbamoyl]sulfanylacetic acid (PubChem CID 20818355) has the molecular formula C35H44N2O6S and a molecular weight of 620.81 g/mol. Its IUPAC name is 2-[[6-[(2-formylphenyl)carbamoyl]-5-hydroxynaphthalen-1-yl]-tetradecylcarbamoyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[[6-[(2-formylphenyl)carbamoyl]-5-hydroxynaphthalen-1-yl]-tetradecylcarbamoyl]sulfanylacetic acid
PubChem CID20818355
Molecular FormulaC35H44N2O6S
Molecular Weight620.81 g/mol
Exact Mass620.29
IUPAC Name2-[[6-[(2-formylphenyl)carbamoyl]-5-hydroxynaphthalen-1-yl]-tetradecylcarbamoyl]sulfanylacetic acid
SMILESCCCCCCCCCCCCCCN(C(=O)SCC(=O)O)c1cccc2c(O)c(C(=O)Nc3ccccc3C=O)ccc12
InChIInChI=1S/C35H44N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-15-23-37(35(43)44-25-32(39)40)31-20-16-18-28-27(31)21-22-29(33(28)41)34(42)36-30-19-14-13-17-26(30)24-38/h13-14,16-22,24,41H,2-12,15,23,25H2,1H3,(H,36,42)(H,39,40)
InChIKeyOYFORPPVNBFUAW-UHFFFAOYSA-N
XLogP9.06
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.81
LogP ≤ 59.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2-formylphenyl)carbamoyl]-5-hydroxynaphthalen-1-yl]-tetradecylcarbamoyl]sulfanylacetic acid?
The IUPAC name of 2-[[6-[(2-formylphenyl)carbamoyl]-5-hydroxynaphthalen-1-yl]-tetradecylcarbamoyl]sulfanylacetic acid (CID 20818355) is 2-[[6-[(2-formylphenyl)carbamoyl]-5-hydroxynaphthalen-1-yl]-tetradecylcarbamoyl]sulfanylacetic acid.
What is the SMILES notation for 2-[[6-[(2-formylphenyl)carbamoyl]-5-hydroxynaphthalen-1-yl]-tetradecylcarbamoyl]sulfanylacetic acid?
The canonical SMILES for 2-[[6-[(2-formylphenyl)carbamoyl]-5-hydroxynaphthalen-1-yl]-tetradecylcarbamoyl]sulfanylacetic acid is CCCCCCCCCCCCCCN(C(=O)SCC(=O)O)c1cccc2c(O)c(C(=O)Nc3ccccc3C=O)ccc12.
What is the InChIKey of 2-[[6-[(2-formylphenyl)carbamoyl]-5-hydroxynaphthalen-1-yl]-tetradecylcarbamoyl]sulfanylacetic acid?
The InChIKey is OYFORPPVNBFUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-15-23-37(35(43)44-25-32(39)40)31-20-16-18-28-27(31)21-22-29(33(28)41)34(42)36-30-19-14-13-17-26(30)24-38/h13-14,16-22,24,41H,2-12,15,23,25H2,1H3,(H,36,42)(H,39,40).
What are the key properties of 2-[[6-[(2-formylphenyl)carbamoyl]-5-hydroxynaphthalen-1-yl]-tetradecylcarbamoyl]sulfanylacetic acid?
2-[[6-[(2-formylphenyl)carbamoyl]-5-hydroxynaphthalen-1-yl]-tetradecylcarbamoyl]sulfanylacetic acid has a molecular weight of 620.81 g/mol, XLogP of 9.06, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2-formylphenyl)carbamoyl]-5-hydroxynaphthalen-1-yl]-tetradecylcarbamoyl]sulfanylacetic acid is sourced from PubChem (CID 20818355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).