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

C23H25N5O4 — CID 10741543

IUPAC3-[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)-methylamino]propanoylamino]-3-phenylpropanoic acid
SMILES[H]/N=C(\N)c1ccc2[nH]c(C(=O)N(C)CCC(=O)NC(CC(=O)O)c3ccccc3)cc2c1
InChIInChI=1S/C23H25N5O4/c1-28(23(32)19-12-16-11-15(22(24)25)7-8-17(16)26-19)10-9-20(29)27-18(13-21(30)31)14-5-3-2-4-6-14/h2-8,11-12,18,26H,9-10,13H2,1H3,(H3,24,25)(H,27,29)(H,30,31)
InChIKeyHKTFAZNSYXVZNN-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.25
Rot. Bonds9

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

3-[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)-methylamino]propanoylamino]-3-phenylpropanoic acid (PubChem CID 10741543) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is 3-[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)-methylamino]propanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)-methylamino]propanoylamino]-3-phenylpropanoic acid
PubChem CID10741543
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name3-[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)-methylamino]propanoylamino]-3-phenylpropanoic acid
SMILES[H]/N=C(\N)c1ccc2[nH]c(C(=O)N(C)CCC(=O)NC(CC(=O)O)c3ccccc3)cc2c1
InChIInChI=1S/C23H25N5O4/c1-28(23(32)19-12-16-11-15(22(24)25)7-8-17(16)26-19)10-9-20(29)27-18(13-21(30)31)14-5-3-2-4-6-14/h2-8,11-12,18,26H,9-10,13H2,1H3,(H3,24,25)(H,27,29)(H,30,31)
InChIKeyHKTFAZNSYXVZNN-UHFFFAOYSA-N
XLogP2.25
TPSA152.37 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.25
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-[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)-methylamino]propanoylamino]-3-phenylpropanoic acid?
The IUPAC name of 3-[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)-methylamino]propanoylamino]-3-phenylpropanoic acid (CID 10741543) is 3-[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)-methylamino]propanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)-methylamino]propanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)-methylamino]propanoylamino]-3-phenylpropanoic acid is [H]/N=C(\N)c1ccc2[nH]c(C(=O)N(C)CCC(=O)NC(CC(=O)O)c3ccccc3)cc2c1.
What is the InChIKey of 3-[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)-methylamino]propanoylamino]-3-phenylpropanoic acid?
The InChIKey is HKTFAZNSYXVZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-28(23(32)19-12-16-11-15(22(24)25)7-8-17(16)26-19)10-9-20(29)27-18(13-21(30)31)14-5-3-2-4-6-14/h2-8,11-12,18,26H,9-10,13H2,1H3,(H3,24,25)(H,27,29)(H,30,31).
What are the key properties of 3-[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)-methylamino]propanoylamino]-3-phenylpropanoic acid?
3-[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)-methylamino]propanoylamino]-3-phenylpropanoic acid has a molecular weight of 435.48 g/mol, XLogP of 2.25, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)-methylamino]propanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 10741543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).