2-[[4-[2-[[3-(2-fluorophenyl)thiophen-2-yl]methylamino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

C36H31FN2O6S — CID 66912954

IUPAC2-[[4-[2-[[3-(2-fluorophenyl)thiophen-2-yl]methylamino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(COc1ccc(C(=O)NC(Cc2ccc(OCc3ccccc3)cc2)C(=O)O)cc1)NCc1sccc1-c1ccccc1F
InChIInChI=1S/C36H31FN2O6S/c37-31-9-5-4-8-29(31)30-18-19-46-33(30)21-38-34(40)23-45-28-16-12-26(13-17-28)35(41)39-32(36(42)43)20-24-10-14-27(15-11-24)44-22-25-6-2-1-3-7-25/h1-19,32H,20-23H2,(H,38,40)(H,39,41)(H,42,43)
InChIKeyFYXCLOISWRXHQF-UHFFFAOYSA-N
MW638.72 g/mol
LogP6.25
Rot. Bonds14

About 2-[[4-[2-[[3-(2-fluorophenyl)thiophen-2-yl]methylamino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

2-[[4-[2-[[3-(2-fluorophenyl)thiophen-2-yl]methylamino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 66912954) has the molecular formula C36H31FN2O6S and a molecular weight of 638.72 g/mol. Its IUPAC name is 2-[[4-[2-[[3-(2-fluorophenyl)thiophen-2-yl]methylamino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[[3-(2-fluorophenyl)thiophen-2-yl]methylamino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID66912954
Molecular FormulaC36H31FN2O6S
Molecular Weight638.72 g/mol
Exact Mass638.19
IUPAC Name2-[[4-[2-[[3-(2-fluorophenyl)thiophen-2-yl]methylamino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(COc1ccc(C(=O)NC(Cc2ccc(OCc3ccccc3)cc2)C(=O)O)cc1)NCc1sccc1-c1ccccc1F
InChIInChI=1S/C36H31FN2O6S/c37-31-9-5-4-8-29(31)30-18-19-46-33(30)21-38-34(40)23-45-28-16-12-26(13-17-28)35(41)39-32(36(42)43)20-24-10-14-27(15-11-24)44-22-25-6-2-1-3-7-25/h1-19,32H,20-23H2,(H,38,40)(H,39,41)(H,42,43)
InChIKeyFYXCLOISWRXHQF-UHFFFAOYSA-N
XLogP6.25
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.72
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[3-(2-fluorophenyl)thiophen-2-yl]methylamino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of 2-[[4-[2-[[3-(2-fluorophenyl)thiophen-2-yl]methylamino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (CID 66912954) is 2-[[4-[2-[[3-(2-fluorophenyl)thiophen-2-yl]methylamino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[4-[2-[[3-(2-fluorophenyl)thiophen-2-yl]methylamino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for 2-[[4-[2-[[3-(2-fluorophenyl)thiophen-2-yl]methylamino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is O=C(COc1ccc(C(=O)NC(Cc2ccc(OCc3ccccc3)cc2)C(=O)O)cc1)NCc1sccc1-c1ccccc1F.
What is the InChIKey of 2-[[4-[2-[[3-(2-fluorophenyl)thiophen-2-yl]methylamino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is FYXCLOISWRXHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31FN2O6S/c37-31-9-5-4-8-29(31)30-18-19-46-33(30)21-38-34(40)23-45-28-16-12-26(13-17-28)35(41)39-32(36(42)43)20-24-10-14-27(15-11-24)44-22-25-6-2-1-3-7-25/h1-19,32H,20-23H2,(H,38,40)(H,39,41)(H,42,43).
What are the key properties of 2-[[4-[2-[[3-(2-fluorophenyl)thiophen-2-yl]methylamino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
2-[[4-[2-[[3-(2-fluorophenyl)thiophen-2-yl]methylamino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 638.72 g/mol, XLogP of 6.25, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[[3-(2-fluorophenyl)thiophen-2-yl]methylamino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 66912954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).