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

C32H29F4N5O8 — CID 146615196

IUPAC(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoic acid
SMILESCc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2c1OCCO2)C(=O)O
InChIInChI=1S/C32H29F4N5O8/c1-16-11-18(40-7-8-47-15-24(40)32(34,35)36)13-20(33)25(16)28(42)38-21(30(44)45)12-17-3-4-22(27-26(17)48-9-10-49-27)41-29(43)19-5-6-37-14-23(19)39(2)31(41)46/h3-6,11,13-14,21,24H,7-10,12,15H2,1-2H3,(H,38,42)(H,44,45)/t21-,24+/m0/s1
InChIKeyZSRJEBWXAWMJOV-XUZZJYLKSA-N
MW687.60 g/mol
LogP2.50
Rot. Bonds7

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

(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoic acid (PubChem CID 146615196) has the molecular formula C32H29F4N5O8 and a molecular weight of 687.60 g/mol. Its IUPAC name is (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoic acid
PubChem CID146615196
Molecular FormulaC32H29F4N5O8
Molecular Weight687.60 g/mol
Exact Mass687.20
IUPAC Name(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoic acid
SMILESCc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2c1OCCO2)C(=O)O
InChIInChI=1S/C32H29F4N5O8/c1-16-11-18(40-7-8-47-15-24(40)32(34,35)36)13-20(33)25(16)28(42)38-21(30(44)45)12-17-3-4-22(27-26(17)48-9-10-49-27)41-29(43)19-5-6-37-14-23(19)39(2)31(41)46/h3-6,11,13-14,21,24H,7-10,12,15H2,1-2H3,(H,38,42)(H,44,45)/t21-,24+/m0/s1
InChIKeyZSRJEBWXAWMJOV-XUZZJYLKSA-N
XLogP2.50
TPSA154.22 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.60
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-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-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoic acid (CID 146615196) is (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-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-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoic acid is Cc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2c1OCCO2)C(=O)O.
What is the InChIKey of (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoic acid?
The InChIKey is ZSRJEBWXAWMJOV-XUZZJYLKSA-N. The full InChI is InChI=1S/C32H29F4N5O8/c1-16-11-18(40-7-8-47-15-24(40)32(34,35)36)13-20(33)25(16)28(42)38-21(30(44)45)12-17-3-4-22(27-26(17)48-9-10-49-27)41-29(43)19-5-6-37-14-23(19)39(2)31(41)46/h3-6,11,13-14,21,24H,7-10,12,15H2,1-2H3,(H,38,42)(H,44,45)/t21-,24+/m0/s1.
What are the key properties of (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoic acid?
(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoic acid has a molecular weight of 687.60 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 11 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-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoic acid is sourced from PubChem (CID 146615196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).