[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[(2-acetamidoethylamino)methylideneamino]methylamino]benzoate

C26H29N7O4 — CID 86753966

IUPAC[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[(2-acetamidoethylamino)methylideneamino]methylamino]benzoate
SMILES[H]/N=C(\N)c1ccc2c(CC(N)=O)c(OC(=O)c3ccc(NCN=CNCCNC(C)=O)cc3)ccc2c1
InChIInChI=1S/C26H29N7O4/c1-16(34)32-11-10-30-14-31-15-33-20-6-2-17(3-7-20)26(36)37-23-9-5-18-12-19(25(28)29)4-8-21(18)22(23)13-24(27)35/h2-9,12,14,33H,10-11,13,15H2,1H3,(H2,27,35)(H3,28,29)(H,30,31)(H,32,34)
InChIKeyYXZXCOXFUWBRAT-UHFFFAOYSA-N
MW503.56 g/mol
LogP1.49
Rot. Bonds12

About [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[(2-acetamidoethylamino)methylideneamino]methylamino]benzoate

[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[(2-acetamidoethylamino)methylideneamino]methylamino]benzoate (PubChem CID 86753966) has the molecular formula C26H29N7O4 and a molecular weight of 503.56 g/mol. Its IUPAC name is [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[(2-acetamidoethylamino)methylideneamino]methylamino]benzoate.

Molecular Properties

Compound Name[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[(2-acetamidoethylamino)methylideneamino]methylamino]benzoate
PubChem CID86753966
Molecular FormulaC26H29N7O4
Molecular Weight503.56 g/mol
Exact Mass503.23
IUPAC Name[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[(2-acetamidoethylamino)methylideneamino]methylamino]benzoate
SMILES[H]/N=C(\N)c1ccc2c(CC(N)=O)c(OC(=O)c3ccc(NCN=CNCCNC(C)=O)cc3)ccc2c1
InChIInChI=1S/C26H29N7O4/c1-16(34)32-11-10-30-14-31-15-33-20-6-2-17(3-7-20)26(36)37-23-9-5-18-12-19(25(28)29)4-8-21(18)22(23)13-24(27)35/h2-9,12,14,33H,10-11,13,15H2,1H3,(H2,27,35)(H3,28,29)(H,30,31)(H,32,34)
InChIKeyYXZXCOXFUWBRAT-UHFFFAOYSA-N
XLogP1.49
TPSA184.78 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.56
LogP ≤ 51.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[(E)-(3-morpholin-4-ylpropylamino)methylideneamino]methylamino]benzoate
CID 139755227
[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoate;dihydrochloride
CID 70136932
2-[6-carbamimidoyl-2-[4-(diaminomethylideneamino)benzoyl]oxynaphthalen-1-yl]acetic acid
CID 22443708
[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[carbamimidoyl(2-hydroxyethyl)amino]benzoate;dihydrochloride
CID 70130898
[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[2-(2-piperidin-1-ylethyl)hydrazinyl]methylideneamino]benzoate;trihydrochloride
CID 67568829
[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[2-(2-morpholin-4-ylethyl)hydrazinyl]methylideneamino]benzoate
CID 86753970
[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[carbamimidoyl(morpholin-4-yl)amino]benzoate
CID 70130426
[6-carbamimidoyl-3-(2,2-dimethylpropyl)naphthalen-2-yl] 4-(diaminomethylideneamino)benzoate
CID 134379665
(6-carbamimidoylnaphthalen-2-yl) 4-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]benzoate
CID 134379674
(6-carbamimidoylnaphthalen-2-yl) 4-(2,2-dimethylpropyl)benzoate;(4-carbamimidoylphenyl) 4-(2,2-dimethylpropyl)benzoate;[4-(diaminomethylideneamino)phenyl] 4-(2,2-dimethylpropyl)benzoate
CID 158359911
2-acetamidoacetic acid;2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-benzofuran-5-carboximidamide
CID 54604549
(6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate
CID 13176884

Frequently Asked Questions

What is the IUPAC name of [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[(2-acetamidoethylamino)methylideneamino]methylamino]benzoate?
The IUPAC name of [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[(2-acetamidoethylamino)methylideneamino]methylamino]benzoate (CID 86753966) is [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[(2-acetamidoethylamino)methylideneamino]methylamino]benzoate.
What is the SMILES notation for [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[(2-acetamidoethylamino)methylideneamino]methylamino]benzoate?
The canonical SMILES for [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[(2-acetamidoethylamino)methylideneamino]methylamino]benzoate is [H]/N=C(\N)c1ccc2c(CC(N)=O)c(OC(=O)c3ccc(NCN=CNCCNC(C)=O)cc3)ccc2c1.
What is the InChIKey of [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[(2-acetamidoethylamino)methylideneamino]methylamino]benzoate?
The InChIKey is YXZXCOXFUWBRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O4/c1-16(34)32-11-10-30-14-31-15-33-20-6-2-17(3-7-20)26(36)37-23-9-5-18-12-19(25(28)29)4-8-21(18)22(23)13-24(27)35/h2-9,12,14,33H,10-11,13,15H2,1H3,(H2,27,35)(H3,28,29)(H,30,31)(H,32,34).
What are the key properties of [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[(2-acetamidoethylamino)methylideneamino]methylamino]benzoate?
[1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[(2-acetamidoethylamino)methylideneamino]methylamino]benzoate has a molecular weight of 503.56 g/mol, XLogP of 1.49, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-amino-2-oxoethyl)-6-carbamimidoylnaphthalen-2-yl] 4-[[(2-acetamidoethylamino)methylideneamino]methylamino]benzoate is sourced from PubChem (CID 86753966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).