(2S)-2-[[(2R)-1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrolidine-2-carbonyl]amino]butanedioic acid

C22H24N4O8 — CID 121353461

IUPAC(2S)-2-[[(2R)-1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CN3CCC[C@@H]3C(=O)N[C@@H](CC(=O)O)C(=O)O)o2)cc1
InChIInChI=1S/C22H24N4O8/c23-19(24)12-3-5-13(6-4-12)34-22(32)17-8-7-14(33-17)11-26-9-1-2-16(26)20(29)25-15(21(30)31)10-18(27)28/h3-8,15-16H,1-2,9-11H2,(H3,23,24)(H,25,29)(H,27,28)(H,30,31)/t15-,16+/m0/s1
InChIKeyGHNMDKGPUPZWDA-JKSUJKDBSA-N
MW472.45 g/mol
LogP0.79
Rot. Bonds10

About (2S)-2-[[(2R)-1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrolidine-2-carbonyl]amino]butanedioic acid

(2S)-2-[[(2R)-1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrolidine-2-carbonyl]amino]butanedioic acid (PubChem CID 121353461) has the molecular formula C22H24N4O8 and a molecular weight of 472.45 g/mol. Its IUPAC name is (2S)-2-[[(2R)-1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrolidine-2-carbonyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
PubChem CID121353461
Molecular FormulaC22H24N4O8
Molecular Weight472.45 g/mol
Exact Mass472.16
IUPAC Name(2S)-2-[[(2R)-1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CN3CCC[C@@H]3C(=O)N[C@@H](CC(=O)O)C(=O)O)o2)cc1
InChIInChI=1S/C22H24N4O8/c23-19(24)12-3-5-13(6-4-12)34-22(32)17-8-7-14(33-17)11-26-9-1-2-16(26)20(29)25-15(21(30)31)10-18(27)28/h3-8,15-16H,1-2,9-11H2,(H3,23,24)(H,25,29)(H,27,28)(H,30,31)/t15-,16+/m0/s1
InChIKeyGHNMDKGPUPZWDA-JKSUJKDBSA-N
XLogP0.79
TPSA196.25 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 50.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

2-[[2-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]acetyl]amino]butanedioic acid
CID 75987553
(2S)-5-amino-2-[[(2S)-3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]-5-oxopentanoic acid
CID 74982936
(2R)-5-amino-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]-5-oxopentanoic acid
CID 89136855
(2R)-1-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl]pyrrolidine-2-carboxylic acid
CID 121352993
(2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]butanedioic acid
CID 53242075
trans-(1R,2R)-2-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 22862243
(2S)-1-[(4-carbamimidoylphenyl)methyl]-N-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 70002109
(2S)-2-[[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-cyclohexylcarbamoyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid
CID 158567233
(2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 118736287
[4-[(2S)-2-[[(2S)-1-(4-carbamimidoylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]phenyl] thiomorpholine-4-carboxylate
CID 22901070
4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoic acid;methanesulfonic acid
CID 22398800
3-[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]propanoyl-(carboxymethyl)amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 74982995

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2R)-1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrolidine-2-carbonyl]amino]butanedioic acid (CID 121353461) is (2S)-2-[[(2R)-1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrolidine-2-carbonyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2R)-1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2R)-1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrolidine-2-carbonyl]amino]butanedioic acid is [H]/N=C(\N)c1ccc(OC(=O)c2ccc(CN3CCC[C@@H]3C(=O)N[C@@H](CC(=O)O)C(=O)O)o2)cc1.
What is the InChIKey of (2S)-2-[[(2R)-1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?
The InChIKey is GHNMDKGPUPZWDA-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H24N4O8/c23-19(24)12-3-5-13(6-4-12)34-22(32)17-8-7-14(33-17)11-26-9-1-2-16(26)20(29)25-15(21(30)31)10-18(27)28/h3-8,15-16H,1-2,9-11H2,(H3,23,24)(H,25,29)(H,27,28)(H,30,31)/t15-,16+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?
(2S)-2-[[(2R)-1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrolidine-2-carbonyl]amino]butanedioic acid has a molecular weight of 472.45 g/mol, XLogP of 0.79, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrolidine-2-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 121353461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).