3-[[N-[[(2S)-oxolan-2-yl]methyl]-C-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid

C23H33N5O4 — CID 94081246

IUPAC3-[[N-[[(2S)-oxolan-2-yl]methyl]-C-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid
SMILESO=C(O)c1cccc(N/C(=N/C[C@@H]2CCCO2)N2CCN(CC(=O)N3CCCC3)CC2)c1
InChIInChI=1S/C23H33N5O4/c29-21(27-8-1-2-9-27)17-26-10-12-28(13-11-26)23(24-16-20-7-4-14-32-20)25-19-6-3-5-18(15-19)22(30)31/h3,5-6,15,20H,1-2,4,7-14,16-17H2,(H,24,25)(H,30,31)/t20-/m0/s1
InChIKeySSRVXMCPAOULQM-FQEVSTJZSA-N
MW443.55 g/mol
LogP1.57
Rot. Bonds6

About 3-[[N-[[(2S)-oxolan-2-yl]methyl]-C-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid

3-[[N-[[(2S)-oxolan-2-yl]methyl]-C-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid (PubChem CID 94081246) has the molecular formula C23H33N5O4 and a molecular weight of 443.55 g/mol. Its IUPAC name is 3-[[N-[[(2S)-oxolan-2-yl]methyl]-C-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[N-[[(2S)-oxolan-2-yl]methyl]-C-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid
PubChem CID94081246
Molecular FormulaC23H33N5O4
Molecular Weight443.55 g/mol
Exact Mass443.25
IUPAC Name3-[[N-[[(2S)-oxolan-2-yl]methyl]-C-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid
SMILESO=C(O)c1cccc(N/C(=N/C[C@@H]2CCCO2)N2CCN(CC(=O)N3CCCC3)CC2)c1
InChIInChI=1S/C23H33N5O4/c29-21(27-8-1-2-9-27)17-26-10-12-28(13-11-26)23(24-16-20-7-4-14-32-20)25-19-6-3-5-18(15-19)22(30)31/h3,5-6,15,20H,1-2,4,7-14,16-17H2,(H,24,25)(H,30,31)/t20-/m0/s1
InChIKeySSRVXMCPAOULQM-FQEVSTJZSA-N
XLogP1.57
TPSA97.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
CID 50801073
3-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
CID 50800983
3-[[C-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
CID 50800934
3-[[N-[[(2S)-oxolan-2-yl]methyl]-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
CID 94081226
3-[[N-(oxolan-2-ylmethyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
CID 50801072
N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 110053684
N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 110053877
4-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
CID 46347768
4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
CID 46347764
3-[[N-(3-methoxypropyl)-C-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
CID 50801048
1-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea
CID 55649667
(2S)-N-[3-[4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 36550487

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[[(2S)-oxolan-2-yl]methyl]-C-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid?
The IUPAC name of 3-[[N-[[(2S)-oxolan-2-yl]methyl]-C-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid (CID 94081246) is 3-[[N-[[(2S)-oxolan-2-yl]methyl]-C-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[N-[[(2S)-oxolan-2-yl]methyl]-C-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid?
The canonical SMILES for 3-[[N-[[(2S)-oxolan-2-yl]methyl]-C-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid is O=C(O)c1cccc(N/C(=N/C[C@@H]2CCCO2)N2CCN(CC(=O)N3CCCC3)CC2)c1.
What is the InChIKey of 3-[[N-[[(2S)-oxolan-2-yl]methyl]-C-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid?
The InChIKey is SSRVXMCPAOULQM-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H33N5O4/c29-21(27-8-1-2-9-27)17-26-10-12-28(13-11-26)23(24-16-20-7-4-14-32-20)25-19-6-3-5-18(15-19)22(30)31/h3,5-6,15,20H,1-2,4,7-14,16-17H2,(H,24,25)(H,30,31)/t20-/m0/s1.
What are the key properties of 3-[[N-[[(2S)-oxolan-2-yl]methyl]-C-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid?
3-[[N-[[(2S)-oxolan-2-yl]methyl]-C-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid has a molecular weight of 443.55 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[[(2S)-oxolan-2-yl]methyl]-C-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid is sourced from PubChem (CID 94081246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).