7-amino-7-[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]heptanoic acid;hydrochloride

C23H26ClN3O5 — CID 70048929

IUPAC7-amino-7-[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]heptanoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(C(N)CCCCCC(=O)O)o3)ccc2c1
InChIInChI=1S/C23H25N3O5.ClH/c24-18(4-2-1-3-5-21(27)28)19-10-11-20(31-19)23(29)30-17-9-8-14-12-16(22(25)26)7-6-15(14)13-17;/h6-13,18H,1-5,24H2,(H3,25,26)(H,27,28);1H
InChIKeyFRFSUCVPAYGYCB-UHFFFAOYSA-N
MW459.93 g/mol
LogP4.39
Rot. Bonds10

About 7-amino-7-[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]heptanoic acid;hydrochloride

7-amino-7-[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]heptanoic acid;hydrochloride (PubChem CID 70048929) has the molecular formula C23H26ClN3O5 and a molecular weight of 459.93 g/mol. Its IUPAC name is 7-amino-7-[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]heptanoic acid;hydrochloride.

Molecular Properties

Compound Name7-amino-7-[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]heptanoic acid;hydrochloride
PubChem CID70048929
Molecular FormulaC23H26ClN3O5
Molecular Weight459.93 g/mol
Exact Mass459.16
IUPAC Name7-amino-7-[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]heptanoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(C(N)CCCCCC(=O)O)o3)ccc2c1
InChIInChI=1S/C23H25N3O5.ClH/c24-18(4-2-1-3-5-21(27)28)19-10-11-20(31-19)23(29)30-17-9-8-14-12-16(22(25)26)7-6-15(14)13-17;/h6-13,18H,1-5,24H2,(H3,25,26)(H,27,28);1H
InChIKeyFRFSUCVPAYGYCB-UHFFFAOYSA-N
XLogP4.39
TPSA152.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

Analyze 7-amino-7-[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]heptanoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoic acid;methanesulfonic acid
CID 22398800
(6-carbamimidoylnaphthalen-2-yl) octadecanoate
CID 13146240
[4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoyl]-methylcarbamic acid;hydrochloride
CID 70044108
3-[4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]phenyl]prop-2-enoic acid;hydrochloride
CID 70044330
(6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate
CID 13176884
trans-(1R,2R)-2-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 22862243
2-[[2-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]acetyl]amino]butanedioic acid
CID 75987553
(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate
CID 13176887
(6-carbamimidoylnaphthalen-2-yl) 5-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]amino]methyl]furan-2-carboxylate
CID 22398771
(6-carbamimidoylnaphthalen-2-yl) 6-methyl-2-oxochromene-3-carboxylate
CID 177371476
(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-(diaminomethylideneamino)benzoate
CID 90435507

Frequently Asked Questions

What is the IUPAC name of 7-amino-7-[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]heptanoic acid;hydrochloride?
The IUPAC name of 7-amino-7-[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]heptanoic acid;hydrochloride (CID 70048929) is 7-amino-7-[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]heptanoic acid;hydrochloride.
What is the SMILES notation for 7-amino-7-[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]heptanoic acid;hydrochloride?
The canonical SMILES for 7-amino-7-[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]heptanoic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(C(N)CCCCCC(=O)O)o3)ccc2c1.
What is the InChIKey of 7-amino-7-[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]heptanoic acid;hydrochloride?
The InChIKey is FRFSUCVPAYGYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5.ClH/c24-18(4-2-1-3-5-21(27)28)19-10-11-20(31-19)23(29)30-17-9-8-14-12-16(22(25)26)7-6-15(14)13-17;/h6-13,18H,1-5,24H2,(H3,25,26)(H,27,28);1H.
What are the key properties of 7-amino-7-[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]heptanoic acid;hydrochloride?
7-amino-7-[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]heptanoic acid;hydrochloride has a molecular weight of 459.93 g/mol, XLogP of 4.39, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-7-[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]heptanoic acid;hydrochloride is sourced from PubChem (CID 70048929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).