[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]azanium;2,2,2-trifluoroacetate

C29H44F3N5O5 — CID 154618451

IUPAC[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]azanium;2,2,2-trifluoroacetate
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H]([NH3+])C2CCCCCC2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H43N5O3.C2HF3O2/c1-4-23(33)30-25(27(35)32-17-15-31(3)16-18-32)19(2)20-11-13-22(14-12-20)29-26(34)24(28)21-9-7-5-6-8-10-21;3-2(4,5)1(6)7/h11-14,19,21,24-25H,4-10,15-18,28H2,1-3H3,(H,29,34)(H,30,33);(H,6,7)/t19-,24-,25+;/m0./s1
InChIKeyWEUZINKAKMOXKN-PSENDPRYSA-N
MW599.70 g/mol
LogP1.28
Rot. Bonds8

About [(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]azanium;2,2,2-trifluoroacetate

[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]azanium;2,2,2-trifluoroacetate (PubChem CID 154618451) has the molecular formula C29H44F3N5O5 and a molecular weight of 599.70 g/mol. Its IUPAC name is [(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]azanium;2,2,2-trifluoroacetate
PubChem CID154618451
Molecular FormulaC29H44F3N5O5
Molecular Weight599.70 g/mol
Exact Mass599.33
IUPAC Name[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]azanium;2,2,2-trifluoroacetate
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H]([NH3+])C2CCCCCC2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H43N5O3.C2HF3O2/c1-4-23(33)30-25(27(35)32-17-15-31(3)16-18-32)19(2)20-11-13-22(14-12-20)29-26(34)24(28)21-9-7-5-6-8-10-21;3-2(4,5)1(6)7/h11-14,19,21,24-25H,4-10,15-18,28H2,1-3H3,(H,29,34)(H,30,33);(H,6,7)/t19-,24-,25+;/m0./s1
InChIKeyWEUZINKAKMOXKN-PSENDPRYSA-N
XLogP1.28
TPSA149.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.70
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 154618258
N-[3-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 155024601
(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cyclohexyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-N-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide
CID 161469572
N-[3-[4-[[2-cycloheptyl-2-[[2,2-difluoro-2-(5-methylthiophen-3-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 155024967
(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-N'-(2-propan-2-ylpyrazol-3-yl)propanediamide
CID 162691426
N-[(2R)-3-(4-isocyanophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 167365981
N-[(1S)-2-[4-[(2S,3R)-3-acetamido-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-cyclohexyl-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide
CID 155035349
[(1S)-1-cycloheptyl-2-[4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamic acid
CID 155024726
(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[4-[(2R,3S)-1-(4-methylpiperazin-1-yl)-1-oxo-2-(propanoylamino)pentan-3-yl]phenyl]-4-oxobutanamide
CID 161292025
(2S)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(6-methoxy-3-pyridinyl)-4-oxopentanamide
CID 161254587
N-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylfuran-3-carboxamide
CID 155025003
N-[(1S)-1-cycloheptyl-2-[[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]methylamino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 154618324

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]azanium;2,2,2-trifluoroacetate (CID 154618451) is [(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]azanium;2,2,2-trifluoroacetate is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H]([NH3+])C2CCCCCC2)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of [(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]azanium;2,2,2-trifluoroacetate?
The InChIKey is WEUZINKAKMOXKN-PSENDPRYSA-N. The full InChI is InChI=1S/C27H43N5O3.C2HF3O2/c1-4-23(33)30-25(27(35)32-17-15-31(3)16-18-32)19(2)20-11-13-22(14-12-20)29-26(34)24(28)21-9-7-5-6-8-10-21;3-2(4,5)1(6)7/h11-14,19,21,24-25H,4-10,15-18,28H2,1-3H3,(H,29,34)(H,30,33);(H,6,7)/t19-,24-,25+;/m0./s1.
What are the key properties of [(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]azanium;2,2,2-trifluoroacetate?
[(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 599.70 g/mol, XLogP of 1.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cycloheptyl-2-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 154618451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).