3-[[3-[[4-[bis(2-methoxyethyl)amino]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid

C37H39F3N4O6S — CID 66587945

IUPAC3-[[3-[[4-[bis(2-methoxyethyl)amino]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
SMILESCOCCN(CCOC)c1ccc(NC(=O)c2cccc(CSCCC(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C37H39F3N4O6S/c1-49-16-14-44(15-17-50-2)30-9-10-32(43-36(48)27-7-3-6-26(19-27)24-51-18-12-34(45)46)31(22-30)33-21-28(11-13-41-33)35(47)42-23-25-5-4-8-29(20-25)37(38,39)40/h3-11,13,19-22H,12,14-18,23-24H2,1-2H3,(H,42,47)(H,43,48)(H,45,46)
InChIKeySYNPYSOHFVHLOG-UHFFFAOYSA-N
MW724.80 g/mol
LogP6.76
Rot. Bonds18

About 3-[[3-[[4-[bis(2-methoxyethyl)amino]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid

3-[[3-[[4-[bis(2-methoxyethyl)amino]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (PubChem CID 66587945) has the molecular formula C37H39F3N4O6S and a molecular weight of 724.80 g/mol. Its IUPAC name is 3-[[3-[[4-[bis(2-methoxyethyl)amino]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-[[4-[bis(2-methoxyethyl)amino]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
PubChem CID66587945
Molecular FormulaC37H39F3N4O6S
Molecular Weight724.80 g/mol
Exact Mass724.25
IUPAC Name3-[[3-[[4-[bis(2-methoxyethyl)amino]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
SMILESCOCCN(CCOC)c1ccc(NC(=O)c2cccc(CSCCC(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C37H39F3N4O6S/c1-49-16-14-44(15-17-50-2)30-9-10-32(43-36(48)27-7-3-6-26(19-27)24-51-18-12-34(45)46)31(22-30)33-21-28(11-13-41-33)35(47)42-23-25-5-4-8-29(20-25)37(38,39)40/h3-11,13,19-22H,12,14-18,23-24H2,1-2H3,(H,42,47)(H,43,48)(H,45,46)
InChIKeySYNPYSOHFVHLOG-UHFFFAOYSA-N
XLogP6.76
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.80
LogP ≤ 56.76
H-Bond Donors ≤ 53
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 3-[[3-[[4-[bis(2-methoxyethyl)amino]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-[[4-[bis(2-methoxyethyl)amino]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (CID 66587945) is 3-[[3-[[4-[bis(2-methoxyethyl)amino]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-[[4-[bis(2-methoxyethyl)amino]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-[[4-[bis(2-methoxyethyl)amino]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is COCCN(CCOC)c1ccc(NC(=O)c2cccc(CSCCC(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of 3-[[3-[[4-[bis(2-methoxyethyl)amino]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The InChIKey is SYNPYSOHFVHLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F3N4O6S/c1-49-16-14-44(15-17-50-2)30-9-10-32(43-36(48)27-7-3-6-26(19-27)24-51-18-12-34(45)46)31(22-30)33-21-28(11-13-41-33)35(47)42-23-25-5-4-8-29(20-25)37(38,39)40/h3-11,13,19-22H,12,14-18,23-24H2,1-2H3,(H,42,47)(H,43,48)(H,45,46).
What are the key properties of 3-[[3-[[4-[bis(2-methoxyethyl)amino]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
3-[[3-[[4-[bis(2-methoxyethyl)amino]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 724.80 g/mol, XLogP of 6.76, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[4-[bis(2-methoxyethyl)amino]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 66587945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).