5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[4-(diaminomethylidenecarbamoyl)benzoyl]amino]pentanoic acid

C24H26N6O8 — CID 21300505

IUPAC5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[4-(diaminomethylidenecarbamoyl)benzoyl]amino]pentanoic acid
SMILES[H]/N=C(\N)c1ccc(CC(=O)C(=O)O)c(OCC(CCC(=O)O)NC(=O)c2ccc(C(=O)N=C(N)N)cc2)c1
InChIInChI=1S/C24H26N6O8/c25-20(26)15-6-5-14(9-17(31)23(36)37)18(10-15)38-11-16(7-8-19(32)33)29-21(34)12-1-3-13(4-2-12)22(35)30-24(27)28/h1-6,10,16H,7-9,11H2,(H3,25,26)(H,29,34)(H,32,33)(H,36,37)(H4,27,28,30,35)
InChIKeyOVNLNFPFJXJUBZ-UHFFFAOYSA-N
MW526.51 g/mol
LogP-0.38
Rot. Bonds13

About 5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[4-(diaminomethylidenecarbamoyl)benzoyl]amino]pentanoic acid

5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[4-(diaminomethylidenecarbamoyl)benzoyl]amino]pentanoic acid (PubChem CID 21300505) has the molecular formula C24H26N6O8 and a molecular weight of 526.51 g/mol. Its IUPAC name is 5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[4-(diaminomethylidenecarbamoyl)benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[4-(diaminomethylidenecarbamoyl)benzoyl]amino]pentanoic acid
PubChem CID21300505
Molecular FormulaC24H26N6O8
Molecular Weight526.51 g/mol
Exact Mass526.18
IUPAC Name5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[4-(diaminomethylidenecarbamoyl)benzoyl]amino]pentanoic acid
SMILES[H]/N=C(\N)c1ccc(CC(=O)C(=O)O)c(OCC(CCC(=O)O)NC(=O)c2ccc(C(=O)N=C(N)N)cc2)c1
InChIInChI=1S/C24H26N6O8/c25-20(26)15-6-5-14(9-17(31)23(36)37)18(10-15)38-11-16(7-8-19(32)33)29-21(34)12-1-3-13(4-2-12)22(35)30-24(27)28/h1-6,10,16H,7-9,11H2,(H3,25,26)(H,29,34)(H,32,33)(H,36,37)(H4,27,28,30,35)
InChIKeyOVNLNFPFJXJUBZ-UHFFFAOYSA-N
XLogP-0.38
TPSA261.34 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.51
LogP ≤ 5-0.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[4-(diaminomethylidenecarbamoyl)benzoyl]amino]pentanoic acid 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

5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[5-(diaminomethylideneamino)thiophene-2-carbonyl]amino]pentanoic acid
CID 21300509
4-[[(2R)-1-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-3-carboxypropan-2-yl]carbamoyl]benzoic acid
CID 54121784
(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(diaminomethylideneamino)methyl]benzoyl]amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 87714240
(3R)-4-(3-carbamimidoylphenoxy)-3-[(4-phenylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid
CID 68831662
(4R)-5-[5-[amino(methylamino)methyl]-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-yl-3,6-dihydro-2H-pyridine-5-carbonyl)amino]pentanoic acid
CID 142067669
(3R)-4-[2-[(E)-2-acetamido-2-carboxyethenyl]-5-carbamimidoylphenoxy]-3-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid
CID 59749371
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]benzamide;hydrochloride
CID 69342794
3-[4-carbamimidoyl-2-[2-[[2-cyclopentyloxy-4-(diaminomethylideneamino)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 87713830
(2S)-2-(3-carbamimidoylanilino)pentanedioic acid
CID 151710941
3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 87591095
ethyl (3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-(3-carbamimidoylphenoxy)butanoate;bis(2,2,2-trifluoroacetic acid)
CID 160941767
4-carbamimidoyl-N-(1-oxo-1,3-diphenylpropan-2-yl)benzamide
CID 174325518

Frequently Asked Questions

What is the IUPAC name of 5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[4-(diaminomethylidenecarbamoyl)benzoyl]amino]pentanoic acid?
The IUPAC name of 5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[4-(diaminomethylidenecarbamoyl)benzoyl]amino]pentanoic acid (CID 21300505) is 5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[4-(diaminomethylidenecarbamoyl)benzoyl]amino]pentanoic acid.
What is the SMILES notation for 5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[4-(diaminomethylidenecarbamoyl)benzoyl]amino]pentanoic acid?
The canonical SMILES for 5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[4-(diaminomethylidenecarbamoyl)benzoyl]amino]pentanoic acid is [H]/N=C(\N)c1ccc(CC(=O)C(=O)O)c(OCC(CCC(=O)O)NC(=O)c2ccc(C(=O)N=C(N)N)cc2)c1.
What is the InChIKey of 5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[4-(diaminomethylidenecarbamoyl)benzoyl]amino]pentanoic acid?
The InChIKey is OVNLNFPFJXJUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O8/c25-20(26)15-6-5-14(9-17(31)23(36)37)18(10-15)38-11-16(7-8-19(32)33)29-21(34)12-1-3-13(4-2-12)22(35)30-24(27)28/h1-6,10,16H,7-9,11H2,(H3,25,26)(H,29,34)(H,32,33)(H,36,37)(H4,27,28,30,35).
What are the key properties of 5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[4-(diaminomethylidenecarbamoyl)benzoyl]amino]pentanoic acid?
5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[4-(diaminomethylidenecarbamoyl)benzoyl]amino]pentanoic acid has a molecular weight of 526.51 g/mol, XLogP of -0.38, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[4-(diaminomethylidenecarbamoyl)benzoyl]amino]pentanoic acid is sourced from PubChem (CID 21300505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).