2-[2-[3-(3-dodecoxypropylcarbamoyl)-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]oxyethylsulfanyl]acetic acid

C35H54N2O8S — CID 14534095

IUPAC2-[2-[3-(3-dodecoxypropylcarbamoyl)-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]oxyethylsulfanyl]acetic acid
SMILESCCCCCCCCCCCCOCCCNC(=O)c1cc(OCCSCC(=O)O)c2c(NC(=O)OCC(C)C)cccc2c1O
InChIInChI=1S/C35H54N2O8S/c1-4-5-6-7-8-9-10-11-12-13-19-43-20-15-18-36-34(41)28-23-30(44-21-22-46-25-31(38)39)32-27(33(28)40)16-14-17-29(32)37-35(42)45-24-26(2)3/h14,16-17,23,26,40H,4-13,15,18-22,24-25H2,1-3H3,(H,36,41)(H,37,42)(H,38,39)
InChIKeyURVQMQKAWUMVRA-UHFFFAOYSA-N
MW662.89 g/mol
LogP8.00
Rot. Bonds25

About 2-[2-[3-(3-dodecoxypropylcarbamoyl)-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]oxyethylsulfanyl]acetic acid

2-[2-[3-(3-dodecoxypropylcarbamoyl)-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]oxyethylsulfanyl]acetic acid (PubChem CID 14534095) has the molecular formula C35H54N2O8S and a molecular weight of 662.89 g/mol. Its IUPAC name is 2-[2-[3-(3-dodecoxypropylcarbamoyl)-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]oxyethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(3-dodecoxypropylcarbamoyl)-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]oxyethylsulfanyl]acetic acid
PubChem CID14534095
Molecular FormulaC35H54N2O8S
Molecular Weight662.89 g/mol
Exact Mass662.36
IUPAC Name2-[2-[3-(3-dodecoxypropylcarbamoyl)-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]oxyethylsulfanyl]acetic acid
SMILESCCCCCCCCCCCCOCCCNC(=O)c1cc(OCCSCC(=O)O)c2c(NC(=O)OCC(C)C)cccc2c1O
InChIInChI=1S/C35H54N2O8S/c1-4-5-6-7-8-9-10-11-12-13-19-43-20-15-18-36-34(41)28-23-30(44-21-22-46-25-31(38)39)32-27(33(28)40)16-14-17-29(32)37-35(42)45-24-26(2)3/h14,16-17,23,26,40H,4-13,15,18-22,24-25H2,1-3H3,(H,36,41)(H,37,42)(H,38,39)
InChIKeyURVQMQKAWUMVRA-UHFFFAOYSA-N
XLogP8.00
TPSA143.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.89
LogP ≤ 58.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 2-[2-[3-(3-dodecoxypropylcarbamoyl)-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]oxyethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[3-(3-dodecoxypropylcarbamoyl)-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]oxyethylsulfanyl]acetic acid (CID 14534095) is 2-[2-[3-(3-dodecoxypropylcarbamoyl)-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]oxyethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[3-(3-dodecoxypropylcarbamoyl)-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]oxyethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[3-(3-dodecoxypropylcarbamoyl)-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]oxyethylsulfanyl]acetic acid is CCCCCCCCCCCCOCCCNC(=O)c1cc(OCCSCC(=O)O)c2c(NC(=O)OCC(C)C)cccc2c1O.
What is the InChIKey of 2-[2-[3-(3-dodecoxypropylcarbamoyl)-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]oxyethylsulfanyl]acetic acid?
The InChIKey is URVQMQKAWUMVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54N2O8S/c1-4-5-6-7-8-9-10-11-12-13-19-43-20-15-18-36-34(41)28-23-30(44-21-22-46-25-31(38)39)32-27(33(28)40)16-14-17-29(32)37-35(42)45-24-26(2)3/h14,16-17,23,26,40H,4-13,15,18-22,24-25H2,1-3H3,(H,36,41)(H,37,42)(H,38,39).
What are the key properties of 2-[2-[3-(3-dodecoxypropylcarbamoyl)-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]oxyethylsulfanyl]acetic acid?
2-[2-[3-(3-dodecoxypropylcarbamoyl)-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]oxyethylsulfanyl]acetic acid has a molecular weight of 662.89 g/mol, XLogP of 8.00, 25 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(3-dodecoxypropylcarbamoyl)-4-hydroxy-8-(2-methylpropoxycarbonylamino)naphthalen-1-yl]oxyethylsulfanyl]acetic acid is sourced from PubChem (CID 14534095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).