3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid

C24H28N4O5 — CID 70279078

IUPAC3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid
SMILES[H]/N=C(\N)c1ccc(N2CCCC(CC(=O)NC(CC(=O)O)c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C24H28N4O5/c1-33-19-10-6-15(7-11-19)20(14-22(30)31)27-21(29)13-17-3-2-12-28(24(17)32)18-8-4-16(5-9-18)23(25)26/h4-11,17,20H,2-3,12-14H2,1H3,(H3,25,26)(H,27,29)(H,30,31)
InChIKeyLKZBGPQZXWAYLT-UHFFFAOYSA-N
MW452.51 g/mol
LogP2.44
Rot. Bonds9

About 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid

3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid (PubChem CID 70279078) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid
PubChem CID70279078
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC Name3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid
SMILES[H]/N=C(\N)c1ccc(N2CCCC(CC(=O)NC(CC(=O)O)c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C24H28N4O5/c1-33-19-10-6-15(7-11-19)20(14-22(30)31)27-21(29)13-17-3-2-12-28(24(17)32)18-8-4-16(5-9-18)23(25)26/h4-11,17,20H,2-3,12-14H2,1H3,(H3,25,26)(H,27,29)(H,30,31)
InChIKeyLKZBGPQZXWAYLT-UHFFFAOYSA-N
XLogP2.44
TPSA145.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.44
H-Bond Donors ≤ 54
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-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)pentanoic acid
CID 70120318
3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid
CID 70084595
(2S)-2-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid
CID 70085526
2-[[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]methyl]butanoic acid
CID 70278762
ethyl 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]propanoate
CID 70085471
2-[1-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]acetamide
CID 142761083
3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoic acid
CID 67752703
acetyl 5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoate
CID 23215209
(3S)-3-[[2-[(4S)-4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(4-ethoxyphenyl)propanoic acid
CID 70247709
2-acetyl-5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoic acid
CID 23215178
3-[[2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]acetyl]amino]pentanedioic acid
CID 18989483
3-benzoyl-1-(4-methoxyphenyl)piperidin-2-one
CID 166437081

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid (CID 70279078) is 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid is [H]/N=C(\N)c1ccc(N2CCCC(CC(=O)NC(CC(=O)O)c3ccc(OC)cc3)C2=O)cc1.
What is the InChIKey of 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is LKZBGPQZXWAYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5/c1-33-19-10-6-15(7-11-19)20(14-22(30)31)27-21(29)13-17-3-2-12-28(24(17)32)18-8-4-16(5-9-18)23(25)26/h4-11,17,20H,2-3,12-14H2,1H3,(H3,25,26)(H,27,29)(H,30,31).
What are the key properties of 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid?
3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 452.51 g/mol, XLogP of 2.44, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 70279078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).