(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]isoquinolin-5-yl]propanoic acid

C35H34F5N3O7 — CID 170588340

IUPAC(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]isoquinolin-5-yl]propanoic acid
SMILESCCOCc1cc(OC)c(-c2nccc3c(C[C@H](NC(=O)c4c(F)cc(N5CCOC[C@@H]5C(F)(F)F)cc4F)C(=O)O)cccc23)c(OC)c1
InChIInChI=1S/C35H34F5N3O7/c1-4-49-17-19-12-27(47-2)31(28(13-19)48-3)32-23-7-5-6-20(22(23)8-9-41-32)14-26(34(45)46)42-33(44)30-24(36)15-21(16-25(30)37)43-10-11-50-18-29(43)35(38,39)40/h5-9,12-13,15-16,26,29H,4,10-11,14,17-18H2,1-3H3,(H,42,44)(H,45,46)/t26-,29+/m0/s1
InChIKeyISLUDKVZPUEQAR-LITSAYRRSA-N
MW703.66 g/mol
LogP5.93
Rot. Bonds12

About (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]isoquinolin-5-yl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]isoquinolin-5-yl]propanoic acid (PubChem CID 170588340) has the molecular formula C35H34F5N3O7 and a molecular weight of 703.66 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]isoquinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]isoquinolin-5-yl]propanoic acid
PubChem CID170588340
Molecular FormulaC35H34F5N3O7
Molecular Weight703.66 g/mol
Exact Mass703.23
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]isoquinolin-5-yl]propanoic acid
SMILESCCOCc1cc(OC)c(-c2nccc3c(C[C@H](NC(=O)c4c(F)cc(N5CCOC[C@@H]5C(F)(F)F)cc4F)C(=O)O)cccc23)c(OC)c1
InChIInChI=1S/C35H34F5N3O7/c1-4-49-17-19-12-27(47-2)31(28(13-19)48-3)32-23-7-5-6-20(22(23)8-9-41-32)14-26(34(45)46)42-33(44)30-24(36)15-21(16-25(30)37)43-10-11-50-18-29(43)35(38,39)40/h5-9,12-13,15-16,26,29H,4,10-11,14,17-18H2,1-3H3,(H,42,44)(H,45,46)/t26-,29+/m0/s1
InChIKeyISLUDKVZPUEQAR-LITSAYRRSA-N
XLogP5.93
TPSA119.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.66
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]isoquinolin-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]isoquinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]isoquinolin-5-yl]propanoic acid (CID 170588340) is (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]isoquinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]isoquinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]isoquinolin-5-yl]propanoic acid is CCOCc1cc(OC)c(-c2nccc3c(C[C@H](NC(=O)c4c(F)cc(N5CCOC[C@@H]5C(F)(F)F)cc4F)C(=O)O)cccc23)c(OC)c1.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]isoquinolin-5-yl]propanoic acid?
The InChIKey is ISLUDKVZPUEQAR-LITSAYRRSA-N. The full InChI is InChI=1S/C35H34F5N3O7/c1-4-49-17-19-12-27(47-2)31(28(13-19)48-3)32-23-7-5-6-20(22(23)8-9-41-32)14-26(34(45)46)42-33(44)30-24(36)15-21(16-25(30)37)43-10-11-50-18-29(43)35(38,39)40/h5-9,12-13,15-16,26,29H,4,10-11,14,17-18H2,1-3H3,(H,42,44)(H,45,46)/t26-,29+/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]isoquinolin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]isoquinolin-5-yl]propanoic acid has a molecular weight of 703.66 g/mol, XLogP of 5.93, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[1-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]isoquinolin-5-yl]propanoic acid is sourced from PubChem (CID 170588340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).