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

C36H31FN2O6S — CID 66912952

IUPAC2-[[4-[2-[[(2-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(COc1ccc(C(=O)NC(Cc2ccc(OCc3ccccc3)cc2)C(=O)O)cc1)NC(c1cccs1)c1ccccc1F
InChIInChI=1S/C36H31FN2O6S/c37-30-10-5-4-9-29(30)34(32-11-6-20-46-32)39-33(40)23-45-28-18-14-26(15-19-28)35(41)38-31(36(42)43)21-24-12-16-27(17-13-24)44-22-25-7-2-1-3-8-25/h1-20,31,34H,21-23H2,(H,38,41)(H,39,40)(H,42,43)
InChIKeyLLFOFABHWFNKLM-UHFFFAOYSA-N
MW638.72 g/mol
LogP6.18
Rot. Bonds14

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

2-[[4-[2-[[(2-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 66912952) has the molecular formula C36H31FN2O6S and a molecular weight of 638.72 g/mol. Its IUPAC name is 2-[[4-[2-[[(2-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[[(2-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID66912952
Molecular FormulaC36H31FN2O6S
Molecular Weight638.72 g/mol
Exact Mass638.19
IUPAC Name2-[[4-[2-[[(2-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(COc1ccc(C(=O)NC(Cc2ccc(OCc3ccccc3)cc2)C(=O)O)cc1)NC(c1cccs1)c1ccccc1F
InChIInChI=1S/C36H31FN2O6S/c37-30-10-5-4-9-29(30)34(32-11-6-20-46-32)39-33(40)23-45-28-18-14-26(15-19-28)35(41)38-31(36(42)43)21-24-12-16-27(17-13-24)44-22-25-7-2-1-3-8-25/h1-20,31,34H,21-23H2,(H,38,41)(H,39,40)(H,42,43)
InChIKeyLLFOFABHWFNKLM-UHFFFAOYSA-N
XLogP6.18
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 ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[(2-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of 2-[[4-[2-[[(2-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (CID 66912952) is 2-[[4-[2-[[(2-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[4-[2-[[(2-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for 2-[[4-[2-[[(2-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is O=C(COc1ccc(C(=O)NC(Cc2ccc(OCc3ccccc3)cc2)C(=O)O)cc1)NC(c1cccs1)c1ccccc1F.
What is the InChIKey of 2-[[4-[2-[[(2-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is LLFOFABHWFNKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31FN2O6S/c37-30-10-5-4-9-29(30)34(32-11-6-20-46-32)39-33(40)23-45-28-18-14-26(15-19-28)35(41)38-31(36(42)43)21-24-12-16-27(17-13-24)44-22-25-7-2-1-3-8-25/h1-20,31,34H,21-23H2,(H,38,41)(H,39,40)(H,42,43).
What are the key properties of 2-[[4-[2-[[(2-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
2-[[4-[2-[[(2-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 638.72 g/mol, XLogP of 6.18, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[[(2-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 66912952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).