piperidin-4-yl (4S)-4-[(4-carbamimidoylbenzoyl)amino]-5-(4-hydroxyphenyl)-2,3-dioxopentanoate

C24H26N4O6 — CID 67717269

IUPACpiperidin-4-yl (4S)-4-[(4-carbamimidoylbenzoyl)amino]-5-(4-hydroxyphenyl)-2,3-dioxopentanoate
SMILES[H]/N=C(\N)c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)C(=O)OC2CCNCC2)cc1
InChIInChI=1S/C24H26N4O6/c25-22(26)15-3-5-16(6-4-15)23(32)28-19(13-14-1-7-17(29)8-2-14)20(30)21(31)24(33)34-18-9-11-27-12-10-18/h1-8,18-19,27,29H,9-13H2,(H3,25,26)(H,28,32)/t19-/m0/s1
InChIKeyIIAPPHJJLRBTBM-IBGZPJMESA-N
MW466.49 g/mol
LogP0.45
Rot. Bonds9

About piperidin-4-yl (4S)-4-[(4-carbamimidoylbenzoyl)amino]-5-(4-hydroxyphenyl)-2,3-dioxopentanoate

piperidin-4-yl (4S)-4-[(4-carbamimidoylbenzoyl)amino]-5-(4-hydroxyphenyl)-2,3-dioxopentanoate (PubChem CID 67717269) has the molecular formula C24H26N4O6 and a molecular weight of 466.49 g/mol. Its IUPAC name is piperidin-4-yl (4S)-4-[(4-carbamimidoylbenzoyl)amino]-5-(4-hydroxyphenyl)-2,3-dioxopentanoate.

Molecular Properties

Compound Namepiperidin-4-yl (4S)-4-[(4-carbamimidoylbenzoyl)amino]-5-(4-hydroxyphenyl)-2,3-dioxopentanoate
PubChem CID67717269
Molecular FormulaC24H26N4O6
Molecular Weight466.49 g/mol
Exact Mass466.19
IUPAC Namepiperidin-4-yl (4S)-4-[(4-carbamimidoylbenzoyl)amino]-5-(4-hydroxyphenyl)-2,3-dioxopentanoate
SMILES[H]/N=C(\N)c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)C(=O)OC2CCNCC2)cc1
InChIInChI=1S/C24H26N4O6/c25-22(26)15-3-5-16(6-4-15)23(32)28-19(13-14-1-7-17(29)8-2-14)20(30)21(31)24(33)34-18-9-11-27-12-10-18/h1-8,18-19,27,29H,9-13H2,(H3,25,26)(H,28,32)/t19-/m0/s1
InChIKeyIIAPPHJJLRBTBM-IBGZPJMESA-N
XLogP0.45
TPSA171.67 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 50.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2-piperidin-4-yloxyacetyl) 2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 18925439
tert-butyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate
CID 10530090
4-carbamimidoyl-N-(1-oxo-1,3-diphenylpropan-2-yl)benzamide
CID 174325518
(2R)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(carboxymethoxy)phenyl]propanoic acid;hydrate
CID 70050016
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]piperidin-4-yl]oxyacetic acid
CID 54514543
(2S)-4-[[4-(aminomethyl)benzoyl]amino]-5-(4-methoxyphenyl)-3-oxo-2-piperidin-4-yloxypentanoic acid
CID 67570229
1-N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-N-[1-amino-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]benzene-1,4-dicarboxamide
CID 102065478
2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propyl]phenoxy]acetic acid
CID 54024250
(2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 12804970
3-carbamimidoyl-N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 101104400
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluorobenzamide
CID 150964230

Frequently Asked Questions

What is the IUPAC name of piperidin-4-yl (4S)-4-[(4-carbamimidoylbenzoyl)amino]-5-(4-hydroxyphenyl)-2,3-dioxopentanoate?
The IUPAC name of piperidin-4-yl (4S)-4-[(4-carbamimidoylbenzoyl)amino]-5-(4-hydroxyphenyl)-2,3-dioxopentanoate (CID 67717269) is piperidin-4-yl (4S)-4-[(4-carbamimidoylbenzoyl)amino]-5-(4-hydroxyphenyl)-2,3-dioxopentanoate.
What is the SMILES notation for piperidin-4-yl (4S)-4-[(4-carbamimidoylbenzoyl)amino]-5-(4-hydroxyphenyl)-2,3-dioxopentanoate?
The canonical SMILES for piperidin-4-yl (4S)-4-[(4-carbamimidoylbenzoyl)amino]-5-(4-hydroxyphenyl)-2,3-dioxopentanoate is [H]/N=C(\N)c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)C(=O)OC2CCNCC2)cc1.
What is the InChIKey of piperidin-4-yl (4S)-4-[(4-carbamimidoylbenzoyl)amino]-5-(4-hydroxyphenyl)-2,3-dioxopentanoate?
The InChIKey is IIAPPHJJLRBTBM-IBGZPJMESA-N. The full InChI is InChI=1S/C24H26N4O6/c25-22(26)15-3-5-16(6-4-15)23(32)28-19(13-14-1-7-17(29)8-2-14)20(30)21(31)24(33)34-18-9-11-27-12-10-18/h1-8,18-19,27,29H,9-13H2,(H3,25,26)(H,28,32)/t19-/m0/s1.
What are the key properties of piperidin-4-yl (4S)-4-[(4-carbamimidoylbenzoyl)amino]-5-(4-hydroxyphenyl)-2,3-dioxopentanoate?
piperidin-4-yl (4S)-4-[(4-carbamimidoylbenzoyl)amino]-5-(4-hydroxyphenyl)-2,3-dioxopentanoate has a molecular weight of 466.49 g/mol, XLogP of 0.45, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-4-yl (4S)-4-[(4-carbamimidoylbenzoyl)amino]-5-(4-hydroxyphenyl)-2,3-dioxopentanoate is sourced from PubChem (CID 67717269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).