2-(2,2-dimethylpropanoylamino)-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid

C21H32N4O4 — CID 50782266

IUPAC2-(2,2-dimethylpropanoylamino)-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid
SMILESCC(C)NC(=O)CN1CCN(c2ccc(NC(=O)C(C)(C)C)c(C(=O)O)c2)CC1
InChIInChI=1S/C21H32N4O4/c1-14(2)22-18(26)13-24-8-10-25(11-9-24)15-6-7-17(16(12-15)19(27)28)23-20(29)21(3,4)5/h6-7,12,14H,8-11,13H2,1-5H3,(H,22,26)(H,23,29)(H,27,28)
InChIKeyQPRVYQVVMCQWOU-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.02
Rot. Bonds6

About 2-(2,2-dimethylpropanoylamino)-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid

2-(2,2-dimethylpropanoylamino)-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid (PubChem CID 50782266) has the molecular formula C21H32N4O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoylamino)-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoylamino)-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid
PubChem CID50782266
Molecular FormulaC21H32N4O4
Molecular Weight404.51 g/mol
Exact Mass404.24
IUPAC Name2-(2,2-dimethylpropanoylamino)-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid
SMILESCC(C)NC(=O)CN1CCN(c2ccc(NC(=O)C(C)(C)C)c(C(=O)O)c2)CC1
InChIInChI=1S/C21H32N4O4/c1-14(2)22-18(26)13-24-8-10-25(11-9-24)15-6-7-17(16(12-15)19(27)28)23-20(29)21(3,4)5/h6-7,12,14H,8-11,13H2,1-5H3,(H,22,26)(H,23,29)(H,27,28)
InChIKeyQPRVYQVVMCQWOU-UHFFFAOYSA-N
XLogP2.02
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(2,2-dimethylpropanoylamino)-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid with MolForge

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Related Compounds

2-[(2-ethylphenyl)sulfonylamino]-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid
CID 46325222
2-(2,2-dimethylpropanoylamino)-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 50782170
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 1439429
2-acetamido-5-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50782397
2-(methanesulfonamido)-5-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50780998
2-(3-methylbutanoylamino)-5-(4-methylpiperazin-1-yl)benzoic acid
CID 50782545
N-[2-benzoyl-4-(4-methylpiperazin-1-yl)phenyl]-2,2-dimethylpropanamide
CID 18185371
2-acetamido-5-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50782268
2-(cyclopropanecarbonylamino)-5-(4-ethylpiperazin-1-yl)benzoic acid
CID 50782275
5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylbenzoyl)amino]benzoic acid
CID 50781901
2-(cyclobutanecarbonylamino)-5-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]benzoic acid
CID 50782508
2-[(4-methylbenzoyl)amino]-5-(4-propylpiperazin-1-yl)benzoic acid
CID 50782003

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoylamino)-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 2-(2,2-dimethylpropanoylamino)-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid (CID 50782266) is 2-(2,2-dimethylpropanoylamino)-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-(2,2-dimethylpropanoylamino)-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 2-(2,2-dimethylpropanoylamino)-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid is CC(C)NC(=O)CN1CCN(c2ccc(NC(=O)C(C)(C)C)c(C(=O)O)c2)CC1.
What is the InChIKey of 2-(2,2-dimethylpropanoylamino)-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid?
The InChIKey is QPRVYQVVMCQWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4/c1-14(2)22-18(26)13-24-8-10-25(11-9-24)15-6-7-17(16(12-15)19(27)28)23-20(29)21(3,4)5/h6-7,12,14H,8-11,13H2,1-5H3,(H,22,26)(H,23,29)(H,27,28).
What are the key properties of 2-(2,2-dimethylpropanoylamino)-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid?
2-(2,2-dimethylpropanoylamino)-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid has a molecular weight of 404.51 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoylamino)-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 50782266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).