N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]anilino]-3-oxopropan-2-yl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide

C34H48FN7O5 — CID 169160813

IUPACN-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]anilino]-3-oxopropan-2-yl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1C[C@@H](C)N(C)[C@@H](C)C1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2CC)C(C2CC2)C2CC2)c(F)c1
InChIInChI=1S/C34H48FN7O5/c1-7-25-30(40-47-39-25)32(44)38-31(28(21-9-10-21)22-11-12-22)33(45)36-26-14-13-23(15-24(26)35)20(5)29(37-27(43)8-2)34(46)42-16-18(3)41(6)19(4)17-42/h13-15,18-22,28-29,31H,7-12,16-17H2,1-6H3,(H,36,45)(H,37,43)(H,38,44)/t18-,19+,20-,29+,31-/m0/s1
InChIKeyGLNMJJDLLRLUGD-VVZRKLGESA-N
MW653.80 g/mol
LogP3.49
Rot. Bonds13

About N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]anilino]-3-oxopropan-2-yl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide

N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]anilino]-3-oxopropan-2-yl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 169160813) has the molecular formula C34H48FN7O5 and a molecular weight of 653.80 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]anilino]-3-oxopropan-2-yl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]anilino]-3-oxopropan-2-yl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
PubChem CID169160813
Molecular FormulaC34H48FN7O5
Molecular Weight653.80 g/mol
Exact Mass653.37
IUPAC NameN-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]anilino]-3-oxopropan-2-yl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1C[C@@H](C)N(C)[C@@H](C)C1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2CC)C(C2CC2)C2CC2)c(F)c1
InChIInChI=1S/C34H48FN7O5/c1-7-25-30(40-47-39-25)32(44)38-31(28(21-9-10-21)22-11-12-22)33(45)36-26-14-13-23(15-24(26)35)20(5)29(37-27(43)8-2)34(46)42-16-18(3)41(6)19(4)17-42/h13-15,18-22,28-29,31H,7-12,16-17H2,1-6H3,(H,36,45)(H,37,43)(H,38,44)/t18-,19+,20-,29+,31-/m0/s1
InChIKeyGLNMJJDLLRLUGD-VVZRKLGESA-N
XLogP3.49
TPSA149.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.80
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]anilino]-3-oxopropan-2-yl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]anilino]-3-oxopropan-2-yl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]anilino]-3-oxopropan-2-yl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide (CID 169160813) is N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]anilino]-3-oxopropan-2-yl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]anilino]-3-oxopropan-2-yl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]anilino]-3-oxopropan-2-yl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide is CCC(=O)N[C@@H](C(=O)N1C[C@@H](C)N(C)[C@@H](C)C1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2CC)C(C2CC2)C2CC2)c(F)c1.
What is the InChIKey of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]anilino]-3-oxopropan-2-yl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is GLNMJJDLLRLUGD-VVZRKLGESA-N. The full InChI is InChI=1S/C34H48FN7O5/c1-7-25-30(40-47-39-25)32(44)38-31(28(21-9-10-21)22-11-12-22)33(45)36-26-14-13-23(15-24(26)35)20(5)29(37-27(43)8-2)34(46)42-16-18(3)41(6)19(4)17-42/h13-15,18-22,28-29,31H,7-12,16-17H2,1-6H3,(H,36,45)(H,37,43)(H,38,44)/t18-,19+,20-,29+,31-/m0/s1.
What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]anilino]-3-oxopropan-2-yl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]anilino]-3-oxopropan-2-yl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 653.80 g/mol, XLogP of 3.49, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]anilino]-3-oxopropan-2-yl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 169160813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).