3-[[4-[hexadecyl-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]carbamoyl]oxyphenyl]methoxycarbonylsulfanyl]propanoic acid

C46H58N2O9S — CID 20818377

IUPAC3-[[4-[hexadecyl-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]carbamoyl]oxyphenyl]methoxycarbonylsulfanyl]propanoic acid
SMILESCCCCCCCCCCCCCCCCN(C(=O)Oc1ccc(COC(=O)SCCC(=O)O)cc1)c1cccc2c(O)c(C(=O)Nc3ccccc3OC)ccc12
InChIInChI=1S/C46H58N2O9S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-31-48(45(53)57-35-26-24-34(25-27-35)33-56-46(54)58-32-30-42(49)50)40-22-19-20-37-36(40)28-29-38(43(37)51)44(52)47-39-21-16-17-23-41(39)55-2/h16-17,19-29,51H,3-15,18,30-33H2,1-2H3,(H,47,52)(H,49,50)
InChIKeyBXSHNDVSBDYIQP-UHFFFAOYSA-N
MW815.04 g/mol
LogP12.14
Rot. Bonds25

About 3-[[4-[hexadecyl-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]carbamoyl]oxyphenyl]methoxycarbonylsulfanyl]propanoic acid

3-[[4-[hexadecyl-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]carbamoyl]oxyphenyl]methoxycarbonylsulfanyl]propanoic acid (PubChem CID 20818377) has the molecular formula C46H58N2O9S and a molecular weight of 815.04 g/mol. Its IUPAC name is 3-[[4-[hexadecyl-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]carbamoyl]oxyphenyl]methoxycarbonylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[4-[hexadecyl-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]carbamoyl]oxyphenyl]methoxycarbonylsulfanyl]propanoic acid
PubChem CID20818377
Molecular FormulaC46H58N2O9S
Molecular Weight815.04 g/mol
Exact Mass814.39
IUPAC Name3-[[4-[hexadecyl-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]carbamoyl]oxyphenyl]methoxycarbonylsulfanyl]propanoic acid
SMILESCCCCCCCCCCCCCCCCN(C(=O)Oc1ccc(COC(=O)SCCC(=O)O)cc1)c1cccc2c(O)c(C(=O)Nc3ccccc3OC)ccc12
InChIInChI=1S/C46H58N2O9S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-31-48(45(53)57-35-26-24-34(25-27-35)33-56-46(54)58-32-30-42(49)50)40-22-19-20-37-36(40)28-29-38(43(37)51)44(52)47-39-21-16-17-23-41(39)55-2/h16-17,19-29,51H,3-15,18,30-33H2,1-2H3,(H,47,52)(H,49,50)
InChIKeyBXSHNDVSBDYIQP-UHFFFAOYSA-N
XLogP12.14
TPSA151.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.04
LogP ≤ 512.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-(diethylamino)phenyl] [4-[[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]-tetradecylcarbamoyl]oxyphenyl]methyl carbonate
CID 20818399
N-dodecyl-N-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]benzotriazole-2-carboxamide
CID 20732959
5-[acetyl-[[4-(1-hydroperoxyethenoxy)phenyl]methyl]amino]-1-hydroxy-N-(2-octadecoxyphenyl)naphthalene-2-carboxamide
CID 22962188
2-[[6-[(2-formylphenyl)carbamoyl]-5-hydroxynaphthalen-1-yl]-tetradecylcarbamoyl]sulfanylacetic acid
CID 20818355
5-[acetyl(tetradecyl)amino]-1-hydroxy-N-phenylnaphthalene-2-carboxamide
CID 22962195
3-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid
CID 20625908
3-(2-methoxy-N-pentylanilino)propanoic acid
CID 82318150
2-butoxy-4-methoxy-N-[2-[(2-methoxyphenyl)carbamoyl]phenyl]benzamide
CID 69361719
4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid
CID 14695014
4-[2-[(2-methoxyphenyl)carbamoyl]anilino]-4-oxobutanoic acid
CID 851954
4-hexoxy-N-(2-methoxyphenyl)benzamide
CID 4933658
2-[[3-[(4-aminophenyl)methoxycarbonyl]-2-tetradecoxyphenyl]carbamoyl]benzoic acid
CID 174759262

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[hexadecyl-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]carbamoyl]oxyphenyl]methoxycarbonylsulfanyl]propanoic acid?
The IUPAC name of 3-[[4-[hexadecyl-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]carbamoyl]oxyphenyl]methoxycarbonylsulfanyl]propanoic acid (CID 20818377) is 3-[[4-[hexadecyl-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]carbamoyl]oxyphenyl]methoxycarbonylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[4-[hexadecyl-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]carbamoyl]oxyphenyl]methoxycarbonylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[4-[hexadecyl-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]carbamoyl]oxyphenyl]methoxycarbonylsulfanyl]propanoic acid is CCCCCCCCCCCCCCCCN(C(=O)Oc1ccc(COC(=O)SCCC(=O)O)cc1)c1cccc2c(O)c(C(=O)Nc3ccccc3OC)ccc12.
What is the InChIKey of 3-[[4-[hexadecyl-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]carbamoyl]oxyphenyl]methoxycarbonylsulfanyl]propanoic acid?
The InChIKey is BXSHNDVSBDYIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58N2O9S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-31-48(45(53)57-35-26-24-34(25-27-35)33-56-46(54)58-32-30-42(49)50)40-22-19-20-37-36(40)28-29-38(43(37)51)44(52)47-39-21-16-17-23-41(39)55-2/h16-17,19-29,51H,3-15,18,30-33H2,1-2H3,(H,47,52)(H,49,50).
What are the key properties of 3-[[4-[hexadecyl-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]carbamoyl]oxyphenyl]methoxycarbonylsulfanyl]propanoic acid?
3-[[4-[hexadecyl-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]carbamoyl]oxyphenyl]methoxycarbonylsulfanyl]propanoic acid has a molecular weight of 815.04 g/mol, XLogP of 12.14, 25 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[hexadecyl-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]carbamoyl]oxyphenyl]methoxycarbonylsulfanyl]propanoic acid is sourced from PubChem (CID 20818377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).