[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylcarbamic acid

C25H32N4O4 — CID 155024982

IUPAC[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylcarbamic acid
SMILESCCC(=O)N[C@H](Cc1ccc(CNC(=O)O)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H32N4O4/c1-2-23(30)27-22(16-19-8-10-20(11-9-19)17-26-25(32)33)24(31)29-14-12-28(13-15-29)18-21-6-4-3-5-7-21/h3-11,22,26H,2,12-18H2,1H3,(H,27,30)(H,32,33)/t22-/m1/s1
InChIKeyOMKCQHWTKLDFJH-JOCHJYFZSA-N
MW452.56 g/mol
LogP2.24
Rot. Bonds9

About [4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylcarbamic acid

[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylcarbamic acid (PubChem CID 155024982) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is [4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylcarbamic acid
PubChem CID155024982
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylcarbamic acid
SMILESCCC(=O)N[C@H](Cc1ccc(CNC(=O)O)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H32N4O4/c1-2-23(30)27-22(16-19-8-10-20(11-9-19)17-26-25(32)33)24(31)29-14-12-28(13-15-29)18-21-6-4-3-5-7-21/h3-11,22,26H,2,12-18H2,1H3,(H,27,30)(H,32,33)/t22-/m1/s1
InChIKeyOMKCQHWTKLDFJH-JOCHJYFZSA-N
XLogP2.24
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclohexyl-2-oxoethyl]carbamic acid
CID 155025110
N-[3-[4-[[[2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]methyl]phenyl]-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 155025089
N-[(2R)-3-[4-[[[(2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]methyl]phenyl]-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 154618184
[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methyl carbamate
CID 155024934
[1-[4-[(4-ethylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 90230348
N-[(1S)-2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 155025028
3-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-1-ethylpyrazole-5-carboxamide
CID 176644561
N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 110285473
9H-fluoren-9-ylmethyl N-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]carbamate
CID 154618225
N-[2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 155024611
N-[2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 155024826
N-benzyl-4-[2-(octanoylamino)-3-phenylpropanoyl]piperazine-1-carboxamide
CID 4006835

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylcarbamic acid?
The IUPAC name of [4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylcarbamic acid (CID 155024982) is [4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylcarbamic acid.
What is the SMILES notation for [4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylcarbamic acid?
The canonical SMILES for [4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylcarbamic acid is CCC(=O)N[C@H](Cc1ccc(CNC(=O)O)cc1)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of [4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylcarbamic acid?
The InChIKey is OMKCQHWTKLDFJH-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-2-23(30)27-22(16-19-8-10-20(11-9-19)17-26-25(32)33)24(31)29-14-12-28(13-15-29)18-21-6-4-3-5-7-21/h3-11,22,26H,2,12-18H2,1H3,(H,27,30)(H,32,33)/t22-/m1/s1.
What are the key properties of [4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylcarbamic acid?
[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylcarbamic acid has a molecular weight of 452.56 g/mol, XLogP of 2.24, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylcarbamic acid is sourced from PubChem (CID 155024982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).