(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(2,2,2-trifluoroethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid

C34H33F4N5O7 — CID 166721342

IUPAC(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(2,2,2-trifluoroethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid
SMILESCc1cc(N2CCOC[C@H]2CC(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2c1CCCO2)C(=O)O
InChIInChI=1S/C34H33F4N5O7/c1-18-12-20(42-9-11-49-17-21(42)15-34(36,37)38)14-24(35)28(18)30(44)40-25(32(46)47)13-19-5-6-26(29-22(19)4-3-10-50-29)43-31(45)23-7-8-39-16-27(23)41(2)33(43)48/h5-8,12,14,16,21,25H,3-4,9-11,13,15,17H2,1-2H3,(H,40,44)(H,46,47)/t21-,25+/m1/s1
InChIKeyFTMXNRIVAOHKNC-BWKNWUBXSA-N
MW699.66 g/mol
LogP3.44
Rot. Bonds8

About (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(2,2,2-trifluoroethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid

(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(2,2,2-trifluoroethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid (PubChem CID 166721342) has the molecular formula C34H33F4N5O7 and a molecular weight of 699.66 g/mol. Its IUPAC name is (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(2,2,2-trifluoroethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(2,2,2-trifluoroethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid
PubChem CID166721342
Molecular FormulaC34H33F4N5O7
Molecular Weight699.66 g/mol
Exact Mass699.23
IUPAC Name(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(2,2,2-trifluoroethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid
SMILESCc1cc(N2CCOC[C@H]2CC(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2c1CCCO2)C(=O)O
InChIInChI=1S/C34H33F4N5O7/c1-18-12-20(42-9-11-49-17-21(42)15-34(36,37)38)14-24(35)28(18)30(44)40-25(32(46)47)13-19-5-6-26(29-22(19)4-3-10-50-29)43-31(45)23-7-8-39-16-27(23)41(2)33(43)48/h5-8,12,14,16,21,25H,3-4,9-11,13,15,17H2,1-2H3,(H,40,44)(H,46,47)/t21-,25+/m1/s1
InChIKeyFTMXNRIVAOHKNC-BWKNWUBXSA-N
XLogP3.44
TPSA144.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.66
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(2,2,2-trifluoroethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-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-(2,2,2-trifluoroethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(2,2,2-trifluoroethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid (CID 166721342) is (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(2,2,2-trifluoroethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(2,2,2-trifluoroethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(2,2,2-trifluoroethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid is Cc1cc(N2CCOC[C@H]2CC(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2c1CCCO2)C(=O)O.
What is the InChIKey of (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(2,2,2-trifluoroethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid?
The InChIKey is FTMXNRIVAOHKNC-BWKNWUBXSA-N. The full InChI is InChI=1S/C34H33F4N5O7/c1-18-12-20(42-9-11-49-17-21(42)15-34(36,37)38)14-24(35)28(18)30(44)40-25(32(46)47)13-19-5-6-26(29-22(19)4-3-10-50-29)43-31(45)23-7-8-39-16-27(23)41(2)33(43)48/h5-8,12,14,16,21,25H,3-4,9-11,13,15,17H2,1-2H3,(H,40,44)(H,46,47)/t21-,25+/m1/s1.
What are the key properties of (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(2,2,2-trifluoroethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid?
(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(2,2,2-trifluoroethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid has a molecular weight of 699.66 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(2,2,2-trifluoroethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid is sourced from PubChem (CID 166721342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).