4-[[5-[[2-amino-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]pentanoylamino]-carboxymethyl]-2-hydroxybenzoic acid

C22H30N6O7 — CID 70301305

IUPAC4-[[5-[[2-amino-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]pentanoylamino]-carboxymethyl]-2-hydroxybenzoic acid
SMILES[H]/N=C(\N)C1NCC=C1CC(N)C(=O)NCCCCC(=O)NC(C(=O)O)c1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C22H30N6O7/c23-14(9-12-6-8-26-17(12)19(24)25)20(31)27-7-2-1-3-16(30)28-18(22(34)35)11-4-5-13(21(32)33)15(29)10-11/h4-6,10,14,17-18,26,29H,1-3,7-9,23H2,(H3,24,25)(H,27,31)(H,28,30)(H,32,33)(H,34,35)
InChIKeyHORYYEIPJXWNAI-UHFFFAOYSA-N
MW490.52 g/mol
LogP-0.83
Rot. Bonds13

About 4-[[5-[[2-amino-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]pentanoylamino]-carboxymethyl]-2-hydroxybenzoic acid

4-[[5-[[2-amino-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]pentanoylamino]-carboxymethyl]-2-hydroxybenzoic acid (PubChem CID 70301305) has the molecular formula C22H30N6O7 and a molecular weight of 490.52 g/mol. Its IUPAC name is 4-[[5-[[2-amino-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]pentanoylamino]-carboxymethyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[5-[[2-amino-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]pentanoylamino]-carboxymethyl]-2-hydroxybenzoic acid
PubChem CID70301305
Molecular FormulaC22H30N6O7
Molecular Weight490.52 g/mol
Exact Mass490.22
IUPAC Name4-[[5-[[2-amino-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]pentanoylamino]-carboxymethyl]-2-hydroxybenzoic acid
SMILES[H]/N=C(\N)C1NCC=C1CC(N)C(=O)NCCCCC(=O)NC(C(=O)O)c1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C22H30N6O7/c23-14(9-12-6-8-26-17(12)19(24)25)20(31)27-7-2-1-3-16(30)28-18(22(34)35)11-4-5-13(21(32)33)15(29)10-11/h4-6,10,14,17-18,26,29H,1-3,7-9,23H2,(H3,24,25)(H,27,31)(H,28,30)(H,32,33)(H,34,35)
InChIKeyHORYYEIPJXWNAI-UHFFFAOYSA-N
XLogP-0.83
TPSA240.95 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.52
LogP ≤ 5-0.83
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[[5-[[2-amino-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]pentanoylamino]-carboxymethyl]-2-hydroxybenzoic 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

2-[4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]butanoylamino]-3-(cyclopenten-1-yl)propanoic acid
CID 70303765
2-[4-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]butanoylamino]-2-phenylacetic acid
CID 18462987
5-[2-[5-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]pentanoylamino]-2-carboxyethyl]-2-methylfuran-3-carboxylic acid
CID 18463003
2-[6-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]hexanoylamino]-3-(7-ethyl-3-methyl-1-benzofuran-2-yl)propanoic acid
CID 18462882
8-[(2-hydroxy-4-propan-2-ylbenzoyl)amino]octanoic acid
CID 44538835
2-(4-bromophenyl)-2-[[5-(ethylamino)-5-oxopentanoyl]amino]acetic acid
CID 119197902
(2R)-2-[[(2R)-2-(octadecanoylamino)-3-phenylpropanoyl]amino]-2-phenylacetic acid
CID 132934284
N-[3-(4-hydroxy-3-methylphenyl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide
CID 123562079
(2S)-2-(hexanoylamino)-2-phenylacetic acid
CID 28880777
5-[[(2S)-3-(4-hydroxyphenyl)-2-(5-oxopentanoylamino)propanoyl]amino]pentanamide
CID 130436789
2-naphthalen-2-yl-2-(pentanoylamino)acetic acid
CID 120543531
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[2-amino-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]pentanoylamino]-carboxymethyl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[5-[[2-amino-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]pentanoylamino]-carboxymethyl]-2-hydroxybenzoic acid (CID 70301305) is 4-[[5-[[2-amino-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]pentanoylamino]-carboxymethyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[5-[[2-amino-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]pentanoylamino]-carboxymethyl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[5-[[2-amino-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]pentanoylamino]-carboxymethyl]-2-hydroxybenzoic acid is [H]/N=C(\N)C1NCC=C1CC(N)C(=O)NCCCCC(=O)NC(C(=O)O)c1ccc(C(=O)O)c(O)c1.
What is the InChIKey of 4-[[5-[[2-amino-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]pentanoylamino]-carboxymethyl]-2-hydroxybenzoic acid?
The InChIKey is HORYYEIPJXWNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O7/c23-14(9-12-6-8-26-17(12)19(24)25)20(31)27-7-2-1-3-16(30)28-18(22(34)35)11-4-5-13(21(32)33)15(29)10-11/h4-6,10,14,17-18,26,29H,1-3,7-9,23H2,(H3,24,25)(H,27,31)(H,28,30)(H,32,33)(H,34,35).
What are the key properties of 4-[[5-[[2-amino-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]pentanoylamino]-carboxymethyl]-2-hydroxybenzoic acid?
4-[[5-[[2-amino-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]pentanoylamino]-carboxymethyl]-2-hydroxybenzoic acid has a molecular weight of 490.52 g/mol, XLogP of -0.83, 13 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[2-amino-3-(2-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)propanoyl]amino]pentanoylamino]-carboxymethyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 70301305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).