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

C19H22N4O4 — CID 23215209

IUPACacetyl 5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoate
SMILES[H]/N=C(\N)c1ccc(N2CCCC(C(CC#CN)C(=O)OC(C)=O)C2=O)cc1
InChIInChI=1S/C19H22N4O4/c1-12(24)27-19(26)16(4-2-10-20)15-5-3-11-23(18(15)25)14-8-6-13(7-9-14)17(21)22/h6-9,15-16H,3-5,11,20H2,1H3,(H3,21,22)
InChIKeySFCBKJNCOISGET-UHFFFAOYSA-N
MW370.41 g/mol
LogP0.73
Rot. Bonds5

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

acetyl 5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoate (PubChem CID 23215209) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is acetyl 5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoate.

Molecular Properties

Compound Nameacetyl 5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoate
PubChem CID23215209
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Nameacetyl 5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoate
SMILES[H]/N=C(\N)c1ccc(N2CCCC(C(CC#CN)C(=O)OC(C)=O)C2=O)cc1
InChIInChI=1S/C19H22N4O4/c1-12(24)27-19(26)16(4-2-10-20)15-5-3-11-23(18(15)25)14-8-6-13(7-9-14)17(21)22/h6-9,15-16H,3-5,11,20H2,1H3,(H3,21,22)
InChIKeySFCBKJNCOISGET-UHFFFAOYSA-N
XLogP0.73
TPSA139.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 4-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]butanoate
CID 23215189
2-acetyl-5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoic acid
CID 23215178
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]pent-4-enoic acid
CID 70084595
2-[[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]methyl]butanoic acid
CID 70278762
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-(4-methoxyphenyl)propanoic acid
CID 70279078
3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-phenylpropanoic acid
CID 54262459
(2S)-2-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid
CID 70085526
methyl 3-[4-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]phenyl]propanoate
CID 18991091
methyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 54526275
2-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-1,3-diazinan-1-yl]acetic acid
CID 15035961

Frequently Asked Questions

What is the IUPAC name of acetyl 5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoate?
The IUPAC name of acetyl 5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoate (CID 23215209) is acetyl 5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoate.
What is the SMILES notation for acetyl 5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoate?
The canonical SMILES for acetyl 5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoate is [H]/N=C(\N)c1ccc(N2CCCC(C(CC#CN)C(=O)OC(C)=O)C2=O)cc1.
What is the InChIKey of acetyl 5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoate?
The InChIKey is SFCBKJNCOISGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-12(24)27-19(26)16(4-2-10-20)15-5-3-11-23(18(15)25)14-8-6-13(7-9-14)17(21)22/h6-9,15-16H,3-5,11,20H2,1H3,(H3,21,22).
What are the key properties of acetyl 5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoate?
acetyl 5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoate has a molecular weight of 370.41 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 5-amino-2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]pent-4-ynoate is sourced from PubChem (CID 23215209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).