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

C31H44FN7O5 — CID 155035273

IUPACN-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2nonc2CC)C2CCCCCC2)c(F)c1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C31H44FN7O5/c1-4-23-28(37-44-36-23)30(42)35-27(21-10-8-6-7-9-11-21)29(41)34-24-13-12-20(18-22(24)32)19-25(33-26(40)5-2)31(43)39-16-14-38(3)15-17-39/h12-13,18,21,25,27H,4-11,14-17,19H2,1-3H3,(H,33,40)(H,34,41)(H,35,42)/t25-,27+/m1/s1
InChIKeyIZDGRMHHPABVOW-VPUSJEBWSA-N
MW613.74 g/mol
LogP2.69
Rot. Bonds11

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

N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 155035273) has the molecular formula C31H44FN7O5 and a molecular weight of 613.74 g/mol. Its IUPAC name is N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
PubChem CID155035273
Molecular FormulaC31H44FN7O5
Molecular Weight613.74 g/mol
Exact Mass613.34
IUPAC NameN-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2nonc2CC)C2CCCCCC2)c(F)c1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C31H44FN7O5/c1-4-23-28(37-44-36-23)30(42)35-27(21-10-8-6-7-9-11-21)29(41)34-24-13-12-20(18-22(24)32)19-25(33-26(40)5-2)31(43)39-16-14-38(3)15-17-39/h12-13,18,21,25,27H,4-11,14-17,19H2,1-3H3,(H,33,40)(H,34,41)(H,35,42)/t25-,27+/m1/s1
InChIKeyIZDGRMHHPABVOW-VPUSJEBWSA-N
XLogP2.69
TPSA149.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.74
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide (CID 155035273) is N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide is CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2nonc2CC)C2CCCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.
What is the InChIKey of N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is IZDGRMHHPABVOW-VPUSJEBWSA-N. The full InChI is InChI=1S/C31H44FN7O5/c1-4-23-28(37-44-36-23)30(42)35-27(21-10-8-6-7-9-11-21)29(41)34-24-13-12-20(18-22(24)32)19-25(33-26(40)5-2)31(43)39-16-14-38(3)15-17-39/h12-13,18,21,25,27H,4-11,14-17,19H2,1-3H3,(H,33,40)(H,34,41)(H,35,42)/t25-,27+/m1/s1.
What are the key properties of N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 613.74 g/mol, XLogP of 2.69, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 155035273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).