3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C23H25N5O4 — CID 10788997

IUPAC3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
SMILES[H]/N=C(\N)c1ccc2[nH]c(C(=O)NC(C)(C)C(=O)NC(CC(=O)O)c3ccccc3)cc2c1
InChIInChI=1S/C23H25N5O4/c1-23(2,22(32)27-17(12-19(29)30)13-6-4-3-5-7-13)28-21(31)18-11-15-10-14(20(24)25)8-9-16(15)26-18/h3-11,17,26H,12H2,1-2H3,(H3,24,25)(H,27,32)(H,28,31)(H,29,30)
InChIKeyZPBBMIQPUPGRMR-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.29
Rot. Bonds8

About 3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]-2-methylpropanoyl]amino]-3-phenylpropanoic acid

3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 10788997) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is 3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
PubChem CID10788997
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
SMILES[H]/N=C(\N)c1ccc2[nH]c(C(=O)NC(C)(C)C(=O)NC(CC(=O)O)c3ccccc3)cc2c1
InChIInChI=1S/C23H25N5O4/c1-23(2,22(32)27-17(12-19(29)30)13-6-4-3-5-7-13)28-21(31)18-11-15-10-14(20(24)25)8-9-16(15)26-18/h3-11,17,26H,12H2,1-2H3,(H3,24,25)(H,27,32)(H,28,31)(H,29,30)
InChIKeyZPBBMIQPUPGRMR-UHFFFAOYSA-N
XLogP2.29
TPSA161.16 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.48
LogP ≤ 52.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]-2-methylpropanoyl]amino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 10788997) is 3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]-2-methylpropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]-2-methylpropanoyl]amino]-3-phenylpropanoic acid is [H]/N=C(\N)c1ccc2[nH]c(C(=O)NC(C)(C)C(=O)NC(CC(=O)O)c3ccccc3)cc2c1.
What is the InChIKey of 3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is ZPBBMIQPUPGRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-23(2,22(32)27-17(12-19(29)30)13-6-4-3-5-7-13)28-21(31)18-11-15-10-14(20(24)25)8-9-16(15)26-18/h3-11,17,26H,12H2,1-2H3,(H3,24,25)(H,27,32)(H,28,31)(H,29,30).
What are the key properties of 3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 435.48 g/mol, XLogP of 2.29, 8 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10788997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).