(2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxy-(2-oxoethenyl)amino]-2-[(2R)-3-(6-morpholin-4-yl-3-pyridinyl)-1-oxo-1-phenylmethoxypropan-2-yl]pentanoic acid

C31H40FN3O7 — CID 122703515

IUPAC(2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxy-(2-oxoethenyl)amino]-2-[(2R)-3-(6-morpholin-4-yl-3-pyridinyl)-1-oxo-1-phenylmethoxypropan-2-yl]pentanoic acid
SMILESCC(C)(F)C[C@@](C(=O)O)([C@@H](Cc1ccc(N2CCOCC2)nc1)C(=O)OCc1ccccc1)N(C=C=O)OC(C)(C)C
InChIInChI=1S/C31H40FN3O7/c1-29(2,3)42-35(13-16-36)31(28(38)39,22-30(4,5)32)25(27(37)41-21-23-9-7-6-8-10-23)19-24-11-12-26(33-20-24)34-14-17-40-18-15-34/h6-13,20,25H,14-15,17-19,21-22H2,1-5H3,(H,38,39)/t25-,31-/m0/s1
InChIKeyJANVEKNWYAYFBL-FKAPRUDGSA-N
MW585.67 g/mol
LogP4.16
Rot. Bonds13

About (2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxy-(2-oxoethenyl)amino]-2-[(2R)-3-(6-morpholin-4-yl-3-pyridinyl)-1-oxo-1-phenylmethoxypropan-2-yl]pentanoic acid

(2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxy-(2-oxoethenyl)amino]-2-[(2R)-3-(6-morpholin-4-yl-3-pyridinyl)-1-oxo-1-phenylmethoxypropan-2-yl]pentanoic acid (PubChem CID 122703515) has the molecular formula C31H40FN3O7 and a molecular weight of 585.67 g/mol. Its IUPAC name is (2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxy-(2-oxoethenyl)amino]-2-[(2R)-3-(6-morpholin-4-yl-3-pyridinyl)-1-oxo-1-phenylmethoxypropan-2-yl]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxy-(2-oxoethenyl)amino]-2-[(2R)-3-(6-morpholin-4-yl-3-pyridinyl)-1-oxo-1-phenylmethoxypropan-2-yl]pentanoic acid
PubChem CID122703515
Molecular FormulaC31H40FN3O7
Molecular Weight585.67 g/mol
Exact Mass585.29
IUPAC Name(2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxy-(2-oxoethenyl)amino]-2-[(2R)-3-(6-morpholin-4-yl-3-pyridinyl)-1-oxo-1-phenylmethoxypropan-2-yl]pentanoic acid
SMILESCC(C)(F)C[C@@](C(=O)O)([C@@H](Cc1ccc(N2CCOCC2)nc1)C(=O)OCc1ccccc1)N(C=C=O)OC(C)(C)C
InChIInChI=1S/C31H40FN3O7/c1-29(2,3)42-35(13-16-36)31(28(38)39,22-30(4,5)32)25(27(37)41-21-23-9-7-6-8-10-23)19-24-11-12-26(33-20-24)34-14-17-40-18-15-34/h6-13,20,25H,14-15,17-19,21-22H2,1-5H3,(H,38,39)/t25-,31-/m0/s1
InChIKeyJANVEKNWYAYFBL-FKAPRUDGSA-N
XLogP4.16
TPSA118.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.67
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxy-(2-oxoethenyl)amino]-2-[(2R)-3-(6-morpholin-4-yl-3-pyridinyl)-1-oxo-1-phenylmethoxypropan-2-yl]pentanoic acid?
The IUPAC name of (2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxy-(2-oxoethenyl)amino]-2-[(2R)-3-(6-morpholin-4-yl-3-pyridinyl)-1-oxo-1-phenylmethoxypropan-2-yl]pentanoic acid (CID 122703515) is (2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxy-(2-oxoethenyl)amino]-2-[(2R)-3-(6-morpholin-4-yl-3-pyridinyl)-1-oxo-1-phenylmethoxypropan-2-yl]pentanoic acid.
What is the SMILES notation for (2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxy-(2-oxoethenyl)amino]-2-[(2R)-3-(6-morpholin-4-yl-3-pyridinyl)-1-oxo-1-phenylmethoxypropan-2-yl]pentanoic acid?
The canonical SMILES for (2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxy-(2-oxoethenyl)amino]-2-[(2R)-3-(6-morpholin-4-yl-3-pyridinyl)-1-oxo-1-phenylmethoxypropan-2-yl]pentanoic acid is CC(C)(F)C[C@@](C(=O)O)([C@@H](Cc1ccc(N2CCOCC2)nc1)C(=O)OCc1ccccc1)N(C=C=O)OC(C)(C)C.
What is the InChIKey of (2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxy-(2-oxoethenyl)amino]-2-[(2R)-3-(6-morpholin-4-yl-3-pyridinyl)-1-oxo-1-phenylmethoxypropan-2-yl]pentanoic acid?
The InChIKey is JANVEKNWYAYFBL-FKAPRUDGSA-N. The full InChI is InChI=1S/C31H40FN3O7/c1-29(2,3)42-35(13-16-36)31(28(38)39,22-30(4,5)32)25(27(37)41-21-23-9-7-6-8-10-23)19-24-11-12-26(33-20-24)34-14-17-40-18-15-34/h6-13,20,25H,14-15,17-19,21-22H2,1-5H3,(H,38,39)/t25-,31-/m0/s1.
What are the key properties of (2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxy-(2-oxoethenyl)amino]-2-[(2R)-3-(6-morpholin-4-yl-3-pyridinyl)-1-oxo-1-phenylmethoxypropan-2-yl]pentanoic acid?
(2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxy-(2-oxoethenyl)amino]-2-[(2R)-3-(6-morpholin-4-yl-3-pyridinyl)-1-oxo-1-phenylmethoxypropan-2-yl]pentanoic acid has a molecular weight of 585.67 g/mol, XLogP of 4.16, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxy-(2-oxoethenyl)amino]-2-[(2R)-3-(6-morpholin-4-yl-3-pyridinyl)-1-oxo-1-phenylmethoxypropan-2-yl]pentanoic acid is sourced from PubChem (CID 122703515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).