(2S)-2-[[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C37H29F3N4O4 — CID 25225193

IUPAC(2S)-2-[[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1cnc[nH]1)C(=O)O)c1ccc(COc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C37H29F3N4O4/c38-37(39,40)31-11-5-10-30-33(27(19-42-34(30)31)16-23-6-2-1-3-7-23)26-8-4-9-29(17-26)48-21-24-12-14-25(15-13-24)35(45)44-32(36(46)47)18-28-20-41-22-43-28/h1-15,17,19-20,22,32H,16,18,21H2,(H,41,43)(H,44,45)(H,46,47)/t32-/m0/s1
InChIKeyOCUJPKZHJQDUHP-YTTGMZPUSA-N
MW650.66 g/mol
LogP7.24
Rot. Bonds11

About (2S)-2-[[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 25225193) has the molecular formula C37H29F3N4O4 and a molecular weight of 650.66 g/mol. Its IUPAC name is (2S)-2-[[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID25225193
Molecular FormulaC37H29F3N4O4
Molecular Weight650.66 g/mol
Exact Mass650.21
IUPAC Name(2S)-2-[[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1cnc[nH]1)C(=O)O)c1ccc(COc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C37H29F3N4O4/c38-37(39,40)31-11-5-10-30-33(27(19-42-34(30)31)16-23-6-2-1-3-7-23)26-8-4-9-29(17-26)48-21-24-12-14-25(15-13-24)35(45)44-32(36(46)47)18-28-20-41-22-43-28/h1-15,17,19-20,22,32H,16,18,21H2,(H,41,43)(H,44,45)(H,46,47)/t32-/m0/s1
InChIKeyOCUJPKZHJQDUHP-YTTGMZPUSA-N
XLogP7.24
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.66
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 25225193) is (2S)-2-[[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is O=C(N[C@@H](Cc1cnc[nH]1)C(=O)O)c1ccc(COc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1.
What is the InChIKey of (2S)-2-[[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is OCUJPKZHJQDUHP-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H29F3N4O4/c38-37(39,40)31-11-5-10-30-33(27(19-42-34(30)31)16-23-6-2-1-3-7-23)26-8-4-9-29(17-26)48-21-24-12-14-25(15-13-24)35(45)44-32(36(46)47)18-28-20-41-22-43-28/h1-15,17,19-20,22,32H,16,18,21H2,(H,41,43)(H,44,45)(H,46,47)/t32-/m0/s1.
What are the key properties of (2S)-2-[[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 650.66 g/mol, XLogP of 7.24, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 25225193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).