tert-butyl N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]carbamate

C22H34N4O4 — CID 154618085

IUPACtert-butyl N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]carbamate
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)OC(C)(C)C)cc1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C22H34N4O4/c1-6-19(27)24-18(20(28)26-13-11-25(5)12-14-26)15-16-7-9-17(10-8-16)23-21(29)30-22(2,3)4/h7-10,18H,6,11-15H2,1-5H3,(H,23,29)(H,24,27)/t18-/m1/s1
InChIKeyOROJXZOARGIZSY-GOSISDBHSA-N
MW418.54 g/mol
LogP2.24
Rot. Bonds6

About tert-butyl N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]carbamate

tert-butyl N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]carbamate (PubChem CID 154618085) has the molecular formula C22H34N4O4 and a molecular weight of 418.54 g/mol. Its IUPAC name is tert-butyl N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]carbamate
PubChem CID154618085
Molecular FormulaC22H34N4O4
Molecular Weight418.54 g/mol
Exact Mass418.26
IUPAC Nametert-butyl N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]carbamate
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)OC(C)(C)C)cc1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C22H34N4O4/c1-6-19(27)24-18(20(28)26-13-11-25(5)12-14-26)15-16-7-9-17(10-8-16)23-21(29)30-22(2,3)4/h7-10,18H,6,11-15H2,1-5H3,(H,23,29)(H,24,27)/t18-/m1/s1
InChIKeyOROJXZOARGIZSY-GOSISDBHSA-N
XLogP2.24
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-cycloheptyl-2-[[4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-2-oxoethyl]carbamate
CID 155024787
tert-butyl N-[1-cycloheptyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamate
CID 155024937
[(1S)-1-cycloheptyl-2-[4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamic acid
CID 155024726
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate
CID 67464030
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
[(2R)-3-[4-(benzylamino)phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamic acid
CID 174220120
tert-butyl N-[4-(2,2-difluoroethyl)phenyl]carbamate
CID 122648326
N-[(1S)-1-cycloheptyl-2-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 154618162
(2R)-2-amino-2-cycloheptyl-N-[[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methyl]propanamide
CID 155056097
tert-butyl N-[1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 56571966
benzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 54139954
tert-butyl N-[(2R)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamate
CID 154618377

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]carbamate (CID 154618085) is tert-butyl N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]carbamate is CCC(=O)N[C@H](Cc1ccc(NC(=O)OC(C)(C)C)cc1)C(=O)N1CCN(C)CC1.
What is the InChIKey of tert-butyl N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]carbamate?
The InChIKey is OROJXZOARGIZSY-GOSISDBHSA-N. The full InChI is InChI=1S/C22H34N4O4/c1-6-19(27)24-18(20(28)26-13-11-25(5)12-14-26)15-16-7-9-17(10-8-16)23-21(29)30-22(2,3)4/h7-10,18H,6,11-15H2,1-5H3,(H,23,29)(H,24,27)/t18-/m1/s1.
What are the key properties of tert-butyl N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]carbamate?
tert-butyl N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]carbamate has a molecular weight of 418.54 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]carbamate is sourced from PubChem (CID 154618085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).