(2R)-5-amino-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]-5-oxopentanoic acid

C21H24N4O7 — CID 89136855

IUPAC(2R)-5-amino-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]-5-oxopentanoic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(C)C(=O)N[C@H](CCC(N)=O)C(=O)O)o2)cc1
InChIInChI=1S/C21H24N4O7/c1-11(19(27)25-15(20(28)29)7-9-17(22)26)10-14-6-8-16(31-14)21(30)32-13-4-2-12(3-5-13)18(23)24/h2-6,8,11,15H,7,9-10H2,1H3,(H2,22,26)(H3,23,24)(H,25,27)(H,28,29)/t11?,15-/m1/s1
InChIKeyOXVOIWYRXPRXGD-JOPIAHFSSA-N
MW444.44 g/mol
LogP0.80
Rot. Bonds11

About (2R)-5-amino-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]-5-oxopentanoic acid

(2R)-5-amino-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]-5-oxopentanoic acid (PubChem CID 89136855) has the molecular formula C21H24N4O7 and a molecular weight of 444.44 g/mol. Its IUPAC name is (2R)-5-amino-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-5-amino-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]-5-oxopentanoic acid
PubChem CID89136855
Molecular FormulaC21H24N4O7
Molecular Weight444.44 g/mol
Exact Mass444.16
IUPAC Name(2R)-5-amino-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]-5-oxopentanoic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(C)C(=O)N[C@H](CCC(N)=O)C(=O)O)o2)cc1
InChIInChI=1S/C21H24N4O7/c1-11(19(27)25-15(20(28)29)7-9-17(22)26)10-14-6-8-16(31-14)21(30)32-13-4-2-12(3-5-13)18(23)24/h2-6,8,11,15H,7,9-10H2,1H3,(H2,22,26)(H3,23,24)(H,25,27)(H,28,29)/t11?,15-/m1/s1
InChIKeyOXVOIWYRXPRXGD-JOPIAHFSSA-N
XLogP0.80
TPSA198.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 50.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

(2S)-5-amino-2-[[(2S)-3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]-5-oxopentanoic acid
CID 74982936
(2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]butanedioic acid
CID 53242075
2-[[2-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]acetyl]amino]butanedioic acid
CID 75987553
4-[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]sulfanyl-2-hydroxy-4-oxobutanethioic S-acid;2,2,2-trifluoroacetic acid
CID 89048839
(4-carbamimidoylphenyl) 5-[2-methyl-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentyl]furan-2-carboxylate
CID 89048960
(4-carbamimidoylphenyl) 5-[(4S)-4-ethoxycarbonyl-6-ethylsulfanyl-4-hydroxy-2-methyl-3,6-dioxohexyl]furan-2-carboxylate
CID 89048877
(2S)-5-amino-2-[[(E)-3-[3-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-oxopentanoic acid;butane
CID 68563857
(2S)-2-[[(2R)-1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 121353461
3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
CID 74982947
(2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid;(2R)-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid
CID 158669528
(3S)-3-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-4,4-dihydroxybutanoic acid;(2S)-2-[(2R)-3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-hydroxypropyl]butanedioic acid;(2R)-2-[2-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pentanoylamino]butanedioic acid;(3S)-3-[[3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-4,4-dihydroxybutanoic acid
CID 158353154
(2R)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(carboxymethoxy)phenyl]propanoic acid;hydrate
CID 70050016

Frequently Asked Questions

What is the IUPAC name of (2R)-5-amino-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2R)-5-amino-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]-5-oxopentanoic acid (CID 89136855) is (2R)-5-amino-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2R)-5-amino-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2R)-5-amino-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]-5-oxopentanoic acid is [H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(C)C(=O)N[C@H](CCC(N)=O)C(=O)O)o2)cc1.
What is the InChIKey of (2R)-5-amino-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]-5-oxopentanoic acid?
The InChIKey is OXVOIWYRXPRXGD-JOPIAHFSSA-N. The full InChI is InChI=1S/C21H24N4O7/c1-11(19(27)25-15(20(28)29)7-9-17(22)26)10-14-6-8-16(31-14)21(30)32-13-4-2-12(3-5-13)18(23)24/h2-6,8,11,15H,7,9-10H2,1H3,(H2,22,26)(H3,23,24)(H,25,27)(H,28,29)/t11?,15-/m1/s1.
What are the key properties of (2R)-5-amino-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]-5-oxopentanoic acid?
(2R)-5-amino-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 444.44 g/mol, XLogP of 0.80, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-amino-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 89136855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).