2-acetyl-5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoic acid

C19H22N4O4 — CID 23215178

IUPAC2-acetyl-5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoic acid
SMILES[H]/N=C(\N)c1ccc(N2CCCC(C(CC#CN)(C(C)=O)C(=O)O)C2=O)cc1
InChIInChI=1S/C19H22N4O4/c1-12(24)19(18(26)27,9-3-10-20)15-4-2-11-23(17(15)25)14-7-5-13(6-8-14)16(21)22/h5-8,15H,2,4,9,11,20H2,1H3,(H3,21,22)(H,26,27)
InChIKeyGUTPEENKXRBHCS-UHFFFAOYSA-N
MW370.41 g/mol
LogP0.68
Rot. Bonds6

About 2-acetyl-5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoic acid

2-acetyl-5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoic acid (PubChem CID 23215178) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-acetyl-5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoic acid.

Molecular Properties

Compound Name2-acetyl-5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoic acid
PubChem CID23215178
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name2-acetyl-5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoic acid
SMILES[H]/N=C(\N)c1ccc(N2CCCC(C(CC#CN)(C(C)=O)C(=O)O)C2=O)cc1
InChIInChI=1S/C19H22N4O4/c1-12(24)19(18(26)27,9-3-10-20)15-4-2-11-23(17(15)25)14-7-5-13(6-8-14)16(21)22/h5-8,15H,2,4,9,11,20H2,1H3,(H3,21,22)(H,26,27)
InChIKeyGUTPEENKXRBHCS-UHFFFAOYSA-N
XLogP0.68
TPSA150.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

acetyl 5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoate
CID 23215209
2-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-1,3-diazinan-1-yl]acetic acid
CID 15035961
(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
acetyl 4-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]butanoate
CID 23215189
3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid
CID 70084595
3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoic acid
CID 67752703
3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-phenylpropanoic acid
CID 54262459
ethyl 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]propanoate
CID 70085471
3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid
CID 70279078
3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)pentanoic acid
CID 70120318
methyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 54526275

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoic acid?
The IUPAC name of 2-acetyl-5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoic acid (CID 23215178) is 2-acetyl-5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoic acid.
What is the SMILES notation for 2-acetyl-5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoic acid?
The canonical SMILES for 2-acetyl-5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoic acid is [H]/N=C(\N)c1ccc(N2CCCC(C(CC#CN)(C(C)=O)C(=O)O)C2=O)cc1.
What is the InChIKey of 2-acetyl-5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoic acid?
The InChIKey is GUTPEENKXRBHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-12(24)19(18(26)27,9-3-10-20)15-4-2-11-23(17(15)25)14-7-5-13(6-8-14)16(21)22/h5-8,15H,2,4,9,11,20H2,1H3,(H3,21,22)(H,26,27).
What are the key properties of 2-acetyl-5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoic acid?
2-acetyl-5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoic acid has a molecular weight of 370.41 g/mol, XLogP of 0.68, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoic acid is sourced from PubChem (CID 23215178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).