(2-piperidin-4-yloxyacetyl) 2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoate

C25H30N4O6 — CID 18925439

IUPAC(2-piperidin-4-yloxyacetyl) 2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoate
SMILES[H]/N=C(\N)c1ccc(C(=O)NC(Cc2ccc(OC)cc2)C(=O)OC(=O)COC2CCNCC2)cc1
InChIInChI=1S/C25H30N4O6/c1-33-19-8-2-16(3-9-19)14-21(29-24(31)18-6-4-17(5-7-18)23(26)27)25(32)35-22(30)15-34-20-10-12-28-13-11-20/h2-9,20-21,28H,10-15H2,1H3,(H3,26,27)(H,29,31)
InChIKeyXIOCAAHBTWOZLX-UHFFFAOYSA-N
MW482.54 g/mol
LogP1.16
Rot. Bonds10

About (2-piperidin-4-yloxyacetyl) 2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoate

(2-piperidin-4-yloxyacetyl) 2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoate (PubChem CID 18925439) has the molecular formula C25H30N4O6 and a molecular weight of 482.54 g/mol. Its IUPAC name is (2-piperidin-4-yloxyacetyl) 2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name(2-piperidin-4-yloxyacetyl) 2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoate
PubChem CID18925439
Molecular FormulaC25H30N4O6
Molecular Weight482.54 g/mol
Exact Mass482.22
IUPAC Name(2-piperidin-4-yloxyacetyl) 2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoate
SMILES[H]/N=C(\N)c1ccc(C(=O)NC(Cc2ccc(OC)cc2)C(=O)OC(=O)COC2CCNCC2)cc1
InChIInChI=1S/C25H30N4O6/c1-33-19-8-2-16(3-9-19)14-21(29-24(31)18-6-4-17(5-7-18)23(26)27)25(32)35-22(30)15-34-20-10-12-28-13-11-20/h2-9,20-21,28H,10-15H2,1H3,(H3,26,27)(H,29,31)
InChIKeyXIOCAAHBTWOZLX-UHFFFAOYSA-N
XLogP1.16
TPSA152.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

piperidin-4-yl (4S)-4-[(4-carbamimidoylbenzoyl)amino]-5-(4-hydroxyphenyl)-2,3-dioxopentanoate
CID 67717269
(2S)-4-[[4-(aminomethyl)benzoyl]amino]-5-(4-methoxyphenyl)-3-oxo-2-piperidin-4-yloxypentanoic acid
CID 67570229
tert-butyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate
CID 10530090
3-[1-[(2S)-3-(4-methoxyphenyl)-2-[(2-piperidin-4-yloxyacetyl)amino]propanoyl]piperidin-4-yl]propanoic acid
CID 54409774
(2R)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(carboxymethoxy)phenyl]propanoic acid;hydrate
CID 70050016
methyl 2-[(2S)-1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoyl]-4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate;hydrochloride
CID 70050863
ethyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-4-yl]oxyacetate
CID 10811208
2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]piperidin-4-yl]oxyacetic acid
CID 54514543
2-[1-[(2S)-3-(4-methoxyphenyl)-2-(4-piperidin-4-ylbutanoylamino)propanoyl]piperidin-4-yl]oxyacetic acid
CID 54327573
2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propyl]phenoxy]acetic acid
CID 54024250
4-carbamimidoyl-N-(1-oxo-1,3-diphenylpropan-2-yl)benzamide
CID 174325518
methyl 3-(3-carbamimidoylphenyl)-2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]propanoate
CID 10276641

Frequently Asked Questions

What is the IUPAC name of (2-piperidin-4-yloxyacetyl) 2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoate?
The IUPAC name of (2-piperidin-4-yloxyacetyl) 2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoate (CID 18925439) is (2-piperidin-4-yloxyacetyl) 2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for (2-piperidin-4-yloxyacetyl) 2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for (2-piperidin-4-yloxyacetyl) 2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoate is [H]/N=C(\N)c1ccc(C(=O)NC(Cc2ccc(OC)cc2)C(=O)OC(=O)COC2CCNCC2)cc1.
What is the InChIKey of (2-piperidin-4-yloxyacetyl) 2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoate?
The InChIKey is XIOCAAHBTWOZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O6/c1-33-19-8-2-16(3-9-19)14-21(29-24(31)18-6-4-17(5-7-18)23(26)27)25(32)35-22(30)15-34-20-10-12-28-13-11-20/h2-9,20-21,28H,10-15H2,1H3,(H3,26,27)(H,29,31).
What are the key properties of (2-piperidin-4-yloxyacetyl) 2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoate?
(2-piperidin-4-yloxyacetyl) 2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoate has a molecular weight of 482.54 g/mol, XLogP of 1.16, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-piperidin-4-yloxyacetyl) 2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 18925439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).