3-[4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]phenyl]prop-2-enoic acid;hydrochloride

C27H22ClN3O6 — CID 70044330

IUPAC3-[4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]phenyl]prop-2-enoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(CNC(=O)c4ccc(C=CC(=O)O)cc4)o3)ccc2c1
InChIInChI=1S/C27H21N3O6.ClH/c28-25(29)20-7-6-19-14-21(9-8-18(19)13-20)36-27(34)23-11-10-22(35-23)15-30-26(33)17-4-1-16(2-5-17)3-12-24(31)32;/h1-14H,15H2,(H3,28,29)(H,30,33)(H,31,32);1H
InChIKeyMZOKTLMDMWFEOR-UHFFFAOYSA-N
MW519.94 g/mol
LogP4.39
Rot. Bonds8

About 3-[4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]phenyl]prop-2-enoic acid;hydrochloride

3-[4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]phenyl]prop-2-enoic acid;hydrochloride (PubChem CID 70044330) has the molecular formula C27H22ClN3O6 and a molecular weight of 519.94 g/mol. Its IUPAC name is 3-[4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]phenyl]prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]phenyl]prop-2-enoic acid;hydrochloride
PubChem CID70044330
Molecular FormulaC27H22ClN3O6
Molecular Weight519.94 g/mol
Exact Mass519.12
IUPAC Name3-[4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]phenyl]prop-2-enoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(CNC(=O)c4ccc(C=CC(=O)O)cc4)o3)ccc2c1
InChIInChI=1S/C27H21N3O6.ClH/c28-25(29)20-7-6-19-14-21(9-8-18(19)13-20)36-27(34)23-11-10-22(35-23)15-30-26(33)17-4-1-16(2-5-17)3-12-24(31)32;/h1-14H,15H2,(H3,28,29)(H,30,33)(H,31,32);1H
InChIKeyMZOKTLMDMWFEOR-UHFFFAOYSA-N
XLogP4.39
TPSA155.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.94
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoyl]-methylcarbamic acid;hydrochloride
CID 70044108
(6-carbamimidoylnaphthalen-2-yl) 5-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]amino]methyl]furan-2-carboxylate
CID 22398771
trans-(1R,2R)-2-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 22862243
4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoic acid;methanesulfonic acid
CID 22398800
(6-carbamimidoylnaphthalen-2-yl) 5-[[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoyl]amino]methyl]furan-2-carboxylate;hydrochloride
CID 70043875
(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate
CID 13176887
7-amino-7-[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]heptanoic acid;hydrochloride
CID 70048929
3-(4-carbamimidoylphenyl)prop-2-enoic acid
CID 54071755
2-[[2-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]acetyl]amino]butanedioic acid
CID 75987553
(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate;methanesulfonic acid
CID 13176888
(6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate
CID 13176884
5-[4-(4-carbamimidoylphenoxy)carbonylphenyl]penta-2,4-dienoic acid
CID 152782055

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]phenyl]prop-2-enoic acid;hydrochloride?
The IUPAC name of 3-[4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]phenyl]prop-2-enoic acid;hydrochloride (CID 70044330) is 3-[4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]phenyl]prop-2-enoic acid;hydrochloride.
What is the SMILES notation for 3-[4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]phenyl]prop-2-enoic acid;hydrochloride?
The canonical SMILES for 3-[4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]phenyl]prop-2-enoic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(CNC(=O)c4ccc(C=CC(=O)O)cc4)o3)ccc2c1.
What is the InChIKey of 3-[4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]phenyl]prop-2-enoic acid;hydrochloride?
The InChIKey is MZOKTLMDMWFEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O6.ClH/c28-25(29)20-7-6-19-14-21(9-8-18(19)13-20)36-27(34)23-11-10-22(35-23)15-30-26(33)17-4-1-16(2-5-17)3-12-24(31)32;/h1-14H,15H2,(H3,28,29)(H,30,33)(H,31,32);1H.
What are the key properties of 3-[4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]phenyl]prop-2-enoic acid;hydrochloride?
3-[4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]phenyl]prop-2-enoic acid;hydrochloride has a molecular weight of 519.94 g/mol, XLogP of 4.39, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]phenyl]prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 70044330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).