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

C22H23N5O4 — CID 10669861

IUPAC3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)-methylamino]acetyl]amino]-3-phenylpropanoic acid
SMILES[H]/N=C(\N)c1ccc2[nH]c(C(=O)N(C)CC(=O)NC(CC(=O)O)c3ccccc3)cc2c1
InChIInChI=1S/C22H23N5O4/c1-27(12-19(28)26-17(11-20(29)30)13-5-3-2-4-6-13)22(31)18-10-15-9-14(21(23)24)7-8-16(15)25-18/h2-10,17,25H,11-12H2,1H3,(H3,23,24)(H,26,28)(H,29,30)
InChIKeyKNGNIQMKNHIJQW-UHFFFAOYSA-N
MW421.46 g/mol
LogP1.86
Rot. Bonds8

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

3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)-methylamino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 10669861) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)-methylamino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)-methylamino]acetyl]amino]-3-phenylpropanoic acid
PubChem CID10669861
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)-methylamino]acetyl]amino]-3-phenylpropanoic acid
SMILES[H]/N=C(\N)c1ccc2[nH]c(C(=O)N(C)CC(=O)NC(CC(=O)O)c3ccccc3)cc2c1
InChIInChI=1S/C22H23N5O4/c1-27(12-19(28)26-17(11-20(29)30)13-5-3-2-4-6-13)22(31)18-10-15-9-14(21(23)24)7-8-16(15)25-18/h2-10,17,25H,11-12H2,1H3,(H3,23,24)(H,26,28)(H,29,30)
InChIKeyKNGNIQMKNHIJQW-UHFFFAOYSA-N
XLogP1.86
TPSA152.37 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 51.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)-methylamino]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)-methylamino]acetyl]amino]-3-phenylpropanoic acid (CID 10669861) is 3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)-methylamino]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)-methylamino]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)-methylamino]acetyl]amino]-3-phenylpropanoic acid is [H]/N=C(\N)c1ccc2[nH]c(C(=O)N(C)CC(=O)NC(CC(=O)O)c3ccccc3)cc2c1.
What is the InChIKey of 3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)-methylamino]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is KNGNIQMKNHIJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-27(12-19(28)26-17(11-20(29)30)13-5-3-2-4-6-13)22(31)18-10-15-9-14(21(23)24)7-8-16(15)25-18/h2-10,17,25H,11-12H2,1H3,(H3,23,24)(H,26,28)(H,29,30).
What are the key properties of 3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)-methylamino]acetyl]amino]-3-phenylpropanoic acid?
3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)-methylamino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 421.46 g/mol, XLogP of 1.86, 8 rotatable bonds, 5 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)-methylamino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10669861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).