N-[(1S)-2-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

C33H47FN6O4 — CID 155025060

IUPACN-[(1S)-2-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N[C@@H](C)C1CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1
InChIInChI=1S/C33H47FN6O4/c1-6-28(41)38-29(32(43)36-21(5)22-12-13-22)20(4)24-14-15-26(25(34)18-24)37-33(44)30(23-10-8-19(3)9-11-23)39-31(42)27-16-17-35-40(27)7-2/h14-23,29-30H,6-13H2,1-5H3,(H,36,43)(H,37,44)(H,38,41)(H,39,42)/t19?,20-,21-,23?,29+,30-/m0/s1
InChIKeyJAXZOZINYDMTDG-CAUXOOPTSA-N
MW610.78 g/mol
LogP4.52
Rot. Bonds13

About N-[(1S)-2-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

N-[(1S)-2-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 155025060) has the molecular formula C33H47FN6O4 and a molecular weight of 610.78 g/mol. Its IUPAC name is N-[(1S)-2-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
PubChem CID155025060
Molecular FormulaC33H47FN6O4
Molecular Weight610.78 g/mol
Exact Mass610.36
IUPAC NameN-[(1S)-2-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N[C@@H](C)C1CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1
InChIInChI=1S/C33H47FN6O4/c1-6-28(41)38-29(32(43)36-21(5)22-12-13-22)20(4)24-14-15-26(25(34)18-24)37-33(44)30(23-10-8-19(3)9-11-23)39-31(42)27-16-17-35-40(27)7-2/h14-23,29-30H,6-13H2,1-5H3,(H,36,43)(H,37,44)(H,38,41)(H,39,42)/t19?,20-,21-,23?,29+,30-/m0/s1
InChIKeyJAXZOZINYDMTDG-CAUXOOPTSA-N
XLogP4.52
TPSA134.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.78
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-2-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-2-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (CID 155025060) is N-[(1S)-2-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-2-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is CCC(=O)N[C@@H](C(=O)N[C@@H](C)C1CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.
What is the InChIKey of N-[(1S)-2-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is JAXZOZINYDMTDG-CAUXOOPTSA-N. The full InChI is InChI=1S/C33H47FN6O4/c1-6-28(41)38-29(32(43)36-21(5)22-12-13-22)20(4)24-14-15-26(25(34)18-24)37-33(44)30(23-10-8-19(3)9-11-23)39-31(42)27-16-17-35-40(27)7-2/h14-23,29-30H,6-13H2,1-5H3,(H,36,43)(H,37,44)(H,38,41)(H,39,42)/t19?,20-,21-,23?,29+,30-/m0/s1.
What are the key properties of N-[(1S)-2-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
N-[(1S)-2-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 610.78 g/mol, XLogP of 4.52, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[4-[(2S,3R)-4-[[(1S)-1-cyclopropylethyl]amino]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 155025060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).