2-[[2-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]-4-methylpentanoic acid

C24H30N4O4 — CID 4907955

IUPAC2-[[2-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)C(=O)O
InChIInChI=1S/C24H30N4O4/c1-17(2)16-20(23(30)31)26-24(32)25-19-10-6-7-11-21(19)27-12-14-28(15-13-27)22(29)18-8-4-3-5-9-18/h3-11,17,20H,12-16H2,1-2H3,(H,30,31)(H2,25,26,32)
InChIKeyBIDHFXMPPBALBX-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.27
Rot. Bonds7

About 2-[[2-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]-4-methylpentanoic acid

2-[[2-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]-4-methylpentanoic acid (PubChem CID 4907955) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-[[2-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]-4-methylpentanoic acid
PubChem CID4907955
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name2-[[2-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)C(=O)O
InChIInChI=1S/C24H30N4O4/c1-17(2)16-20(23(30)31)26-24(32)25-19-10-6-7-11-21(19)27-12-14-28(15-13-27)22(29)18-8-4-3-5-9-18/h3-11,17,20H,12-16H2,1-2H3,(H,30,31)(H2,25,26,32)
InChIKeyBIDHFXMPPBALBX-UHFFFAOYSA-N
XLogP3.27
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-benzoylpiperazin-1-yl)phenyl]hexanamide
CID 2955977
(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 28509571
(2R)-4-methyl-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentanoic acid
CID 51426594
N-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-bromofuran-2-carboxamide
CID 1288270
N-[2-(4-benzoylpiperazin-1-yl)phenyl]-4-butoxybenzamide
CID 17388059
N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 17273882
2-methyl-3-(methylamino)-N-(2-pyrrolidin-1-ylphenyl)propanamide
CID 79195677
3-methyl-2-[(2-pyrrolidin-1-ylphenyl)carbamoylamino]butanamide
CID 75401430
N-[2-(4-benzoylpiperazin-1-yl)phenyl]-3-butoxybenzamide
CID 3410085
N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2,2-dimethylpropanamide
CID 1307505
2-methyl-N-(2-pyrrolidin-1-ylphenyl)pentanamide
CID 78792531
N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide
CID 1258048

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]-4-methylpentanoic acid (CID 4907955) is 2-[[2-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]-4-methylpentanoic acid is CC(C)CC(NC(=O)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)C(=O)O.
What is the InChIKey of 2-[[2-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]-4-methylpentanoic acid?
The InChIKey is BIDHFXMPPBALBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-17(2)16-20(23(30)31)26-24(32)25-19-10-6-7-11-21(19)27-12-14-28(15-13-27)22(29)18-8-4-3-5-9-18/h3-11,17,20H,12-16H2,1-2H3,(H,30,31)(H2,25,26,32).
What are the key properties of 2-[[2-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]-4-methylpentanoic acid?
2-[[2-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]-4-methylpentanoic acid has a molecular weight of 438.53 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 4907955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).