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

C33H48FN7O5 — CID 155055869

IUPACN-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@](C)(NC(=O)c2nonc2CC)C2CCCCCC2)c(F)c1
InChIInChI=1S/C33H48FN7O5/c1-6-25-29(39-46-38-25)30(43)37-33(4,23-12-10-8-9-11-13-23)32(45)35-26-15-14-22(20-24(26)34)21(3)28(36-27(42)7-2)31(44)41-18-16-40(5)17-19-41/h14-15,20-21,23,28H,6-13,16-19H2,1-5H3,(H,35,45)(H,36,42)(H,37,43)/t21-,28+,33+/m0/s1
InChIKeyXZYTVMFGLVOVHC-AAPOFJJASA-N
MW641.79 g/mol
LogP3.64
Rot. Bonds11

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

N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 155055869) has the molecular formula C33H48FN7O5 and a molecular weight of 641.79 g/mol. Its IUPAC name is N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
PubChem CID155055869
Molecular FormulaC33H48FN7O5
Molecular Weight641.79 g/mol
Exact Mass641.37
IUPAC NameN-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@](C)(NC(=O)c2nonc2CC)C2CCCCCC2)c(F)c1
InChIInChI=1S/C33H48FN7O5/c1-6-25-29(39-46-38-25)30(43)37-33(4,23-12-10-8-9-11-13-23)32(45)35-26-15-14-22(20-24(26)34)21(3)28(36-27(42)7-2)31(44)41-18-16-40(5)17-19-41/h14-15,20-21,23,28H,6-13,16-19H2,1-5H3,(H,35,45)(H,36,42)(H,37,43)/t21-,28+,33+/m0/s1
InChIKeyXZYTVMFGLVOVHC-AAPOFJJASA-N
XLogP3.64
TPSA149.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.79
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-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-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide (CID 155055869) is N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@](C)(NC(=O)c2nonc2CC)C2CCCCCC2)c(F)c1.
What is the InChIKey of N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is XZYTVMFGLVOVHC-AAPOFJJASA-N. The full InChI is InChI=1S/C33H48FN7O5/c1-6-25-29(39-46-38-25)30(43)37-33(4,23-12-10-8-9-11-13-23)32(45)35-26-15-14-22(20-24(26)34)21(3)28(36-27(42)7-2)31(44)41-18-16-40(5)17-19-41/h14-15,20-21,23,28H,6-13,16-19H2,1-5H3,(H,35,45)(H,36,42)(H,37,43)/t21-,28+,33+/m0/s1.
What are the key properties of N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 641.79 g/mol, XLogP of 3.64, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 155055869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).