N-[(2S)-5-amino-1-(4-benzoylpiperazin-1-yl)-1,5-dioxopentan-2-yl]-2,4-dihydroxybenzamide

C23H26N4O6 — CID 54069995

IUPACN-[(2S)-5-amino-1-(4-benzoylpiperazin-1-yl)-1,5-dioxopentan-2-yl]-2,4-dihydroxybenzamide
SMILESNC(=O)CC[C@H](NC(=O)c1ccc(O)cc1O)C(=O)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C23H26N4O6/c24-20(30)9-8-18(25-21(31)17-7-6-16(28)14-19(17)29)23(33)27-12-10-26(11-13-27)22(32)15-4-2-1-3-5-15/h1-7,14,18,28-29H,8-13H2,(H2,24,30)(H,25,31)/t18-/m0/s1
InChIKeyMFTDRBDYNDLTTI-SFHVURJKSA-N
MW454.48 g/mol
LogP0.45
Rot. Bonds7

About N-[(2S)-5-amino-1-(4-benzoylpiperazin-1-yl)-1,5-dioxopentan-2-yl]-2,4-dihydroxybenzamide

N-[(2S)-5-amino-1-(4-benzoylpiperazin-1-yl)-1,5-dioxopentan-2-yl]-2,4-dihydroxybenzamide (PubChem CID 54069995) has the molecular formula C23H26N4O6 and a molecular weight of 454.48 g/mol. Its IUPAC name is N-[(2S)-5-amino-1-(4-benzoylpiperazin-1-yl)-1,5-dioxopentan-2-yl]-2,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-[(2S)-5-amino-1-(4-benzoylpiperazin-1-yl)-1,5-dioxopentan-2-yl]-2,4-dihydroxybenzamide
PubChem CID54069995
Molecular FormulaC23H26N4O6
Molecular Weight454.48 g/mol
Exact Mass454.19
IUPAC NameN-[(2S)-5-amino-1-(4-benzoylpiperazin-1-yl)-1,5-dioxopentan-2-yl]-2,4-dihydroxybenzamide
SMILESNC(=O)CC[C@H](NC(=O)c1ccc(O)cc1O)C(=O)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C23H26N4O6/c24-20(30)9-8-18(25-21(31)17-7-6-16(28)14-19(17)29)23(33)27-12-10-26(11-13-27)22(32)15-4-2-1-3-5-15/h1-7,14,18,28-29H,8-13H2,(H2,24,30)(H,25,31)/t18-/m0/s1
InChIKeyMFTDRBDYNDLTTI-SFHVURJKSA-N
XLogP0.45
TPSA153.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-amino-1-(4-benzoylpiperazin-1-yl)-1,5-dioxopentan-2-yl]-2,4-dihydroxybenzamide?
The IUPAC name of N-[(2S)-5-amino-1-(4-benzoylpiperazin-1-yl)-1,5-dioxopentan-2-yl]-2,4-dihydroxybenzamide (CID 54069995) is N-[(2S)-5-amino-1-(4-benzoylpiperazin-1-yl)-1,5-dioxopentan-2-yl]-2,4-dihydroxybenzamide.
What is the SMILES notation for N-[(2S)-5-amino-1-(4-benzoylpiperazin-1-yl)-1,5-dioxopentan-2-yl]-2,4-dihydroxybenzamide?
The canonical SMILES for N-[(2S)-5-amino-1-(4-benzoylpiperazin-1-yl)-1,5-dioxopentan-2-yl]-2,4-dihydroxybenzamide is NC(=O)CC[C@H](NC(=O)c1ccc(O)cc1O)C(=O)N1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of N-[(2S)-5-amino-1-(4-benzoylpiperazin-1-yl)-1,5-dioxopentan-2-yl]-2,4-dihydroxybenzamide?
The InChIKey is MFTDRBDYNDLTTI-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26N4O6/c24-20(30)9-8-18(25-21(31)17-7-6-16(28)14-19(17)29)23(33)27-12-10-26(11-13-27)22(32)15-4-2-1-3-5-15/h1-7,14,18,28-29H,8-13H2,(H2,24,30)(H,25,31)/t18-/m0/s1.
What are the key properties of N-[(2S)-5-amino-1-(4-benzoylpiperazin-1-yl)-1,5-dioxopentan-2-yl]-2,4-dihydroxybenzamide?
N-[(2S)-5-amino-1-(4-benzoylpiperazin-1-yl)-1,5-dioxopentan-2-yl]-2,4-dihydroxybenzamide has a molecular weight of 454.48 g/mol, XLogP of 0.45, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-amino-1-(4-benzoylpiperazin-1-yl)-1,5-dioxopentan-2-yl]-2,4-dihydroxybenzamide is sourced from PubChem (CID 54069995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).