trans-(1R,2R)-2-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]cyclopentane-1-carboxylic acid

C24H23N3O6 — CID 22862243

IUPACtrans-(1R,2R)-2-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]cyclopentane-1-carboxylic acid
SMILES[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(CNC(=O)[C@@H]4CCC[C@H]4C(=O)O)o3)ccc2c1
InChIInChI=1S/C24H23N3O6/c25-21(26)15-5-4-14-11-16(7-6-13(14)10-15)33-24(31)20-9-8-17(32-20)12-27-22(28)18-2-1-3-19(18)23(29)30/h4-11,18-19H,1-3,12H2,(H3,25,26)(H,27,28)(H,29,30)/t18-,19-/m1/s1
InChIKeyDCCRCHJGTAVXKS-RTBURBONSA-N
MW449.46 g/mol
LogP3.05
Rot. Bonds7

About trans-(1R,2R)-2-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]cyclopentane-1-carboxylic acid

trans-(1R,2R)-2-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 22862243) has the molecular formula C24H23N3O6 and a molecular weight of 449.46 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]cyclopentane-1-carboxylic acid
PubChem CID22862243
Molecular FormulaC24H23N3O6
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Nametrans-(1R,2R)-2-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]cyclopentane-1-carboxylic acid
SMILES[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(CNC(=O)[C@@H]4CCC[C@H]4C(=O)O)o3)ccc2c1
InChIInChI=1S/C24H23N3O6/c25-21(26)15-5-4-14-11-16(7-6-13(14)10-15)33-24(31)20-9-8-17(32-20)12-27-22(28)18-2-1-3-19(18)23(29)30/h4-11,18-19H,1-3,12H2,(H3,25,26)(H,27,28)(H,29,30)/t18-,19-/m1/s1
InChIKeyDCCRCHJGTAVXKS-RTBURBONSA-N
XLogP3.05
TPSA155.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.05
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoic acid;methanesulfonic acid
CID 22398800
3-[4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]phenyl]prop-2-enoic acid;hydrochloride
CID 70044330
(6-carbamimidoylnaphthalen-2-yl) 5-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]amino]methyl]furan-2-carboxylate
CID 22398771
[4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoyl]-methylcarbamic acid;hydrochloride
CID 70044108
trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide
CID 10667379
(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
2-[[2-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]acetyl]amino]butanedioic acid
CID 75987553
7-amino-7-[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]heptanoic acid;hydrochloride
CID 70048929
(2S)-2-[[(2R)-1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 121353461
(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate;methanesulfonic acid
CID 13176888
(6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate
CID 13176884

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]cyclopentane-1-carboxylic acid (CID 22862243) is trans-(1R,2R)-2-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]cyclopentane-1-carboxylic acid is [H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(CNC(=O)[C@@H]4CCC[C@H]4C(=O)O)o3)ccc2c1.
What is the InChIKey of trans-(1R,2R)-2-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is DCCRCHJGTAVXKS-RTBURBONSA-N. The full InChI is InChI=1S/C24H23N3O6/c25-21(26)15-5-4-14-11-16(7-6-13(14)10-15)33-24(31)20-9-8-17(32-20)12-27-22(28)18-2-1-3-19(18)23(29)30/h4-11,18-19H,1-3,12H2,(H3,25,26)(H,27,28)(H,29,30)/t18-,19-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]cyclopentane-1-carboxylic acid?
trans-(1R,2R)-2-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 449.46 g/mol, XLogP of 3.05, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 22862243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).