ethyl 2-[4-[3-[[heptyl(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetate

C32H40N2O3S — CID 154161883

IUPACethyl 2-[4-[3-[[heptyl(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetate
SMILESCCCCCCCN(C(=O)Nc1cccc(Sc2ccc(CC(=O)OCC)cc2)c1)C(C)c1ccccc1
InChIInChI=1S/C32H40N2O3S/c1-4-6-7-8-12-22-34(25(3)27-14-10-9-11-15-27)32(36)33-28-16-13-17-30(24-28)38-29-20-18-26(19-21-29)23-31(35)37-5-2/h9-11,13-21,24-25H,4-8,12,22-23H2,1-3H3,(H,33,36)
InChIKeyNWQRXMDGSZZVOV-UHFFFAOYSA-N
MW532.75 g/mol
LogP8.51
Rot. Bonds14

About ethyl 2-[4-[3-[[heptyl(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetate

ethyl 2-[4-[3-[[heptyl(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetate (PubChem CID 154161883) has the molecular formula C32H40N2O3S and a molecular weight of 532.75 g/mol. Its IUPAC name is ethyl 2-[4-[3-[[heptyl(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-[[heptyl(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetate
PubChem CID154161883
Molecular FormulaC32H40N2O3S
Molecular Weight532.75 g/mol
Exact Mass532.28
IUPAC Nameethyl 2-[4-[3-[[heptyl(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetate
SMILESCCCCCCCN(C(=O)Nc1cccc(Sc2ccc(CC(=O)OCC)cc2)c1)C(C)c1ccccc1
InChIInChI=1S/C32H40N2O3S/c1-4-6-7-8-12-22-34(25(3)27-14-10-9-11-15-27)32(36)33-28-16-13-17-30(24-28)38-29-20-18-26(19-21-29)23-31(35)37-5-2/h9-11,13-21,24-25H,4-8,12,22-23H2,1-3H3,(H,33,36)
InChIKeyNWQRXMDGSZZVOV-UHFFFAOYSA-N
XLogP8.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.75
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl 2-[4-[3-[[heptyl(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetate?
The IUPAC name of ethyl 2-[4-[3-[[heptyl(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetate (CID 154161883) is ethyl 2-[4-[3-[[heptyl(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-[[heptyl(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetate?
The canonical SMILES for ethyl 2-[4-[3-[[heptyl(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetate is CCCCCCCN(C(=O)Nc1cccc(Sc2ccc(CC(=O)OCC)cc2)c1)C(C)c1ccccc1.
What is the InChIKey of ethyl 2-[4-[3-[[heptyl(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetate?
The InChIKey is NWQRXMDGSZZVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O3S/c1-4-6-7-8-12-22-34(25(3)27-14-10-9-11-15-27)32(36)33-28-16-13-17-30(24-28)38-29-20-18-26(19-21-29)23-31(35)37-5-2/h9-11,13-21,24-25H,4-8,12,22-23H2,1-3H3,(H,33,36).
What are the key properties of ethyl 2-[4-[3-[[heptyl(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetate?
ethyl 2-[4-[3-[[heptyl(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetate has a molecular weight of 532.75 g/mol, XLogP of 8.51, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-[[heptyl(1-phenylethyl)carbamoyl]amino]phenyl]sulfanylphenyl]acetate is sourced from PubChem (CID 154161883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).