N-[(1S)-2-[4-[(2S,3R)-3-acetamido-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide

C32H46FN7O5 — CID 169160530

IUPACN-[(1S)-2-[4-[(2S,3R)-3-acetamido-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
SMILESCCc1nonc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(C)=O)C(=O)N2CCN(C)[C@H](C)C2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C32H46FN7O5/c1-7-25-29(38-45-37-25)31(43)36-28(22-10-8-18(2)9-11-22)30(42)35-26-13-12-23(16-24(26)33)20(4)27(34-21(5)41)32(44)40-15-14-39(6)19(3)17-40/h12-13,16,18-20,22,27-28H,7-11,14-15,17H2,1-6H3,(H,34,41)(H,35,42)(H,36,43)/t18?,19-,20+,22?,27-,28+/m1/s1
InChIKeyWQYVZPNAIMHTTL-HVJDXCDISA-N
MW627.76 g/mol
LogP3.11
Rot. Bonds10

About N-[(1S)-2-[4-[(2S,3R)-3-acetamido-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide

N-[(1S)-2-[4-[(2S,3R)-3-acetamido-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 169160530) has the molecular formula C32H46FN7O5 and a molecular weight of 627.76 g/mol. Its IUPAC name is N-[(1S)-2-[4-[(2S,3R)-3-acetamido-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[4-[(2S,3R)-3-acetamido-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
PubChem CID169160530
Molecular FormulaC32H46FN7O5
Molecular Weight627.76 g/mol
Exact Mass627.35
IUPAC NameN-[(1S)-2-[4-[(2S,3R)-3-acetamido-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
SMILESCCc1nonc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(C)=O)C(=O)N2CCN(C)[C@H](C)C2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C32H46FN7O5/c1-7-25-29(38-45-37-25)31(43)36-28(22-10-8-18(2)9-11-22)30(42)35-26-13-12-23(16-24(26)33)20(4)27(34-21(5)41)32(44)40-15-14-39(6)19(3)17-40/h12-13,16,18-20,22,27-28H,7-11,14-15,17H2,1-6H3,(H,34,41)(H,35,42)(H,36,43)/t18?,19-,20+,22?,27-,28+/m1/s1
InChIKeyWQYVZPNAIMHTTL-HVJDXCDISA-N
XLogP3.11
TPSA149.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.76
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-2-[4-[(2S,3R)-3-acetamido-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[4-[(2S,3R)-3-acetamido-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(1S)-2-[4-[(2S,3R)-3-acetamido-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide (CID 169160530) is N-[(1S)-2-[4-[(2S,3R)-3-acetamido-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-[4-[(2S,3R)-3-acetamido-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(1S)-2-[4-[(2S,3R)-3-acetamido-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide is CCc1nonc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(C)=O)C(=O)N2CCN(C)[C@H](C)C2)cc1F)C1CCC(C)CC1.
What is the InChIKey of N-[(1S)-2-[4-[(2S,3R)-3-acetamido-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is WQYVZPNAIMHTTL-HVJDXCDISA-N. The full InChI is InChI=1S/C32H46FN7O5/c1-7-25-29(38-45-37-25)31(43)36-28(22-10-8-18(2)9-11-22)30(42)35-26-13-12-23(16-24(26)33)20(4)27(34-21(5)41)32(44)40-15-14-39(6)19(3)17-40/h12-13,16,18-20,22,27-28H,7-11,14-15,17H2,1-6H3,(H,34,41)(H,35,42)(H,36,43)/t18?,19-,20+,22?,27-,28+/m1/s1.
What are the key properties of N-[(1S)-2-[4-[(2S,3R)-3-acetamido-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
N-[(1S)-2-[4-[(2S,3R)-3-acetamido-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 627.76 g/mol, XLogP of 3.11, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[4-[(2S,3R)-3-acetamido-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 169160530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).