(2S)-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]propanoic acid

C37H35F7N4O6 — CID 170587949

IUPAC(2S)-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]propanoic acid
SMILESCn1ccc(C(F)(F)F)c(-c2cccc3c(C[C@H](NC(=O)c4c(F)cc(N5CCOC[C@@H]5C(F)(F)F)cc4CN4CCOCC4)C(=O)O)cccc23)c1=O
InChIInChI=1S/C37H35F7N4O6/c1-46-9-8-27(36(39,40)41)32(34(46)50)26-7-3-5-24-21(4-2-6-25(24)26)17-29(35(51)52)45-33(49)31-22(19-47-10-13-53-14-11-47)16-23(18-28(31)38)48-12-15-54-20-30(48)37(42,43)44/h2-9,16,18,29-30H,10-15,17,19-20H2,1H3,(H,45,49)(H,51,52)/t29-,30+/m0/s1
InChIKeyKIONLMURUBPGHA-XZWHSSHBSA-N
MW764.70 g/mol
LogP5.39
Rot. Bonds9

About (2S)-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]propanoic acid

(2S)-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]propanoic acid (PubChem CID 170587949) has the molecular formula C37H35F7N4O6 and a molecular weight of 764.70 g/mol. Its IUPAC name is (2S)-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]propanoic acid
PubChem CID170587949
Molecular FormulaC37H35F7N4O6
Molecular Weight764.70 g/mol
Exact Mass764.24
IUPAC Name(2S)-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]propanoic acid
SMILESCn1ccc(C(F)(F)F)c(-c2cccc3c(C[C@H](NC(=O)c4c(F)cc(N5CCOC[C@@H]5C(F)(F)F)cc4CN4CCOCC4)C(=O)O)cccc23)c1=O
InChIInChI=1S/C37H35F7N4O6/c1-46-9-8-27(36(39,40)41)32(34(46)50)26-7-3-5-24-21(4-2-6-25(24)26)17-29(35(51)52)45-33(49)31-22(19-47-10-13-53-14-11-47)16-23(18-28(31)38)48-12-15-54-20-30(48)37(42,43)44/h2-9,16,18,29-30H,10-15,17,19-20H2,1H3,(H,45,49)(H,51,52)/t29-,30+/m0/s1
InChIKeyKIONLMURUBPGHA-XZWHSSHBSA-N
XLogP5.39
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.70
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]propanoic acid with MolForge

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Related Compounds

(2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-[(3S)-oxolan-3-yl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
CID 170403000
(2S)-3-[5-[6-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
CID 170405543
(2S)-2-[[2,6-difluoro-4-[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
CID 170587155
(2S)-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid
CID 170587156
(2S)-2-[[2,6-difluoro-4-[(3R)-3-phenylmorpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
CID 170587190
(2S)-2-[[4-(4,4-difluoropiperidin-1-yl)-1-methylcyclohexanecarbonyl]amino]-3-[5-[6-(dimethylamino)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
CID 170587198
(2S)-2-[[1-[(1-fluorocyclobutyl)methyl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
CID 170587232
(2S)-2-[[5-(2,6-dimethylphenyl)-2,3-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
CID 170587233
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]naphthalen-1-yl]propanoic acid
CID 170587267
(2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(3-morpholin-4-ylbicyclo[1.1.1]pentane-1-carbonyl)amino]propanoic acid
CID 170587308
(2S)-2-[[2,6-difluoro-4-(2,2,6,6-tetramethylmorpholin-4-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
CID 170587310
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid
CID 170587352

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]propanoic acid (CID 170587949) is (2S)-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]propanoic acid is Cn1ccc(C(F)(F)F)c(-c2cccc3c(C[C@H](NC(=O)c4c(F)cc(N5CCOC[C@@H]5C(F)(F)F)cc4CN4CCOCC4)C(=O)O)cccc23)c1=O.
What is the InChIKey of (2S)-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]propanoic acid?
The InChIKey is KIONLMURUBPGHA-XZWHSSHBSA-N. The full InChI is InChI=1S/C37H35F7N4O6/c1-46-9-8-27(36(39,40)41)32(34(46)50)26-7-3-5-24-21(4-2-6-25(24)26)17-29(35(51)52)45-33(49)31-22(19-47-10-13-53-14-11-47)16-23(18-28(31)38)48-12-15-54-20-30(48)37(42,43)44/h2-9,16,18,29-30H,10-15,17,19-20H2,1H3,(H,45,49)(H,51,52)/t29-,30+/m0/s1.
What are the key properties of (2S)-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]propanoic acid?
(2S)-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]propanoic acid has a molecular weight of 764.70 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170587949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).