N-[(2S)-1-[4-[(2S,3R)-4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide

C35H48FN7O4 — CID 169160697

IUPACN-[(2S)-1-[4-[(2S,3R)-4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1C[C@H]2CN(C)C[C@H]2C1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C(C2CC2)C2CC2)c(F)c1
InChIInChI=1S/C35H48FN7O4/c1-5-29(44)39-31(35(47)42-18-24-16-41(4)17-25(24)19-42)20(3)23-11-12-27(26(36)15-23)38-34(46)32(30(21-7-8-21)22-9-10-22)40-33(45)28-13-14-37-43(28)6-2/h11-15,20-22,24-25,30-32H,5-10,16-19H2,1-4H3,(H,38,46)(H,39,44)(H,40,45)/t20-,24-,25+,31+,32-/m0/s1
InChIKeyAHMCEYIEDJWZEA-HINCSZAWSA-N
MW649.81 g/mol
LogP3.23
Rot. Bonds13

About N-[(2S)-1-[4-[(2S,3R)-4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide

N-[(2S)-1-[4-[(2S,3R)-4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide (PubChem CID 169160697) has the molecular formula C35H48FN7O4 and a molecular weight of 649.81 g/mol. Its IUPAC name is N-[(2S)-1-[4-[(2S,3R)-4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[(2S,3R)-4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
PubChem CID169160697
Molecular FormulaC35H48FN7O4
Molecular Weight649.81 g/mol
Exact Mass649.38
IUPAC NameN-[(2S)-1-[4-[(2S,3R)-4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1C[C@H]2CN(C)C[C@H]2C1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C(C2CC2)C2CC2)c(F)c1
InChIInChI=1S/C35H48FN7O4/c1-5-29(44)39-31(35(47)42-18-24-16-41(4)17-25(24)19-42)20(3)23-11-12-27(26(36)15-23)38-34(46)32(30(21-7-8-21)22-9-10-22)40-33(45)28-13-14-37-43(28)6-2/h11-15,20-22,24-25,30-32H,5-10,16-19H2,1-4H3,(H,38,46)(H,39,44)(H,40,45)/t20-,24-,25+,31+,32-/m0/s1
InChIKeyAHMCEYIEDJWZEA-HINCSZAWSA-N
XLogP3.23
TPSA128.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.81
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[4-[(2S,3R)-4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[(2S,3R)-4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[4-[(2S,3R)-4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide (CID 169160697) is N-[(2S)-1-[4-[(2S,3R)-4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4-[(2S,3R)-4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[4-[(2S,3R)-4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide is CCC(=O)N[C@@H](C(=O)N1C[C@H]2CN(C)C[C@H]2C1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C(C2CC2)C2CC2)c(F)c1.
What is the InChIKey of N-[(2S)-1-[4-[(2S,3R)-4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is AHMCEYIEDJWZEA-HINCSZAWSA-N. The full InChI is InChI=1S/C35H48FN7O4/c1-5-29(44)39-31(35(47)42-18-24-16-41(4)17-25(24)19-42)20(3)23-11-12-27(26(36)15-23)38-34(46)32(30(21-7-8-21)22-9-10-22)40-33(45)28-13-14-37-43(28)6-2/h11-15,20-22,24-25,30-32H,5-10,16-19H2,1-4H3,(H,38,46)(H,39,44)(H,40,45)/t20-,24-,25+,31+,32-/m0/s1.
What are the key properties of N-[(2S)-1-[4-[(2S,3R)-4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?
N-[(2S)-1-[4-[(2S,3R)-4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 649.81 g/mol, XLogP of 3.23, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[(2S,3R)-4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 169160697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).