(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,5,6-trimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid

C33H32F4N4O5 — CID 146614469

IUPAC(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,5,6-trimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid
SMILESCc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-c2cc(C)c(C)n(C)c2=O)c2ncccc12)C(=O)O
InChIInChI=1S/C33H32F4N4O5/c1-17-13-24(31(43)40(4)19(17)3)23-8-7-20(22-6-5-9-38-29(22)23)14-26(32(44)45)39-30(42)28-18(2)12-21(15-25(28)34)41-10-11-46-16-27(41)33(35,36)37/h5-9,12-13,15,26-27H,10-11,14,16H2,1-4H3,(H,39,42)(H,44,45)/t26-,27+/m0/s1
InChIKeyIANNVSXNBYOIFE-RRPNLBNLSA-N
MW640.63 g/mol
LogP4.86
Rot. Bonds7

About (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,5,6-trimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid

(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,5,6-trimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid (PubChem CID 146614469) has the molecular formula C33H32F4N4O5 and a molecular weight of 640.63 g/mol. Its IUPAC name is (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,5,6-trimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,5,6-trimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid
PubChem CID146614469
Molecular FormulaC33H32F4N4O5
Molecular Weight640.63 g/mol
Exact Mass640.23
IUPAC Name(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,5,6-trimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid
SMILESCc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-c2cc(C)c(C)n(C)c2=O)c2ncccc12)C(=O)O
InChIInChI=1S/C33H32F4N4O5/c1-17-13-24(31(43)40(4)19(17)3)23-8-7-20(22-6-5-9-38-29(22)23)14-26(32(44)45)39-30(42)28-18(2)12-21(15-25(28)34)41-10-11-46-16-27(41)33(35,36)37/h5-9,12-13,15,26-27H,10-11,14,16H2,1-4H3,(H,39,42)(H,44,45)/t26-,27+/m0/s1
InChIKeyIANNVSXNBYOIFE-RRPNLBNLSA-N
XLogP4.86
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.63
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,5,6-trimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,5,6-trimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,5,6-trimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid (CID 146614469) is (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,5,6-trimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,5,6-trimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,5,6-trimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid is Cc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-c2cc(C)c(C)n(C)c2=O)c2ncccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,5,6-trimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid?
The InChIKey is IANNVSXNBYOIFE-RRPNLBNLSA-N. The full InChI is InChI=1S/C33H32F4N4O5/c1-17-13-24(31(43)40(4)19(17)3)23-8-7-20(22-6-5-9-38-29(22)23)14-26(32(44)45)39-30(42)28-18(2)12-21(15-25(28)34)41-10-11-46-16-27(41)33(35,36)37/h5-9,12-13,15,26-27H,10-11,14,16H2,1-4H3,(H,39,42)(H,44,45)/t26-,27+/m0/s1.
What are the key properties of (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,5,6-trimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid?
(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,5,6-trimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid has a molecular weight of 640.63 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,5,6-trimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146614469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).