3-[3-[(6-carbamimidoyl-1H-indole-2-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid

C22H23N5O4 — CID 11796444

IUPAC3-[3-[(6-carbamimidoyl-1H-indole-2-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid
SMILES[H]/N=C(\N)c1ccc2cc(C(=O)NCCC(=O)NC(CC(=O)O)c3ccccc3)[nH]c2c1
InChIInChI=1S/C22H23N5O4/c23-21(24)15-7-6-14-10-18(26-16(14)11-15)22(31)25-9-8-19(28)27-17(12-20(29)30)13-4-2-1-3-5-13/h1-7,10-11,17,26H,8-9,12H2,(H3,23,24)(H,25,31)(H,27,28)(H,29,30)
InChIKeySKZORLLSDSRGPB-UHFFFAOYSA-N
MW421.46 g/mol
LogP1.90
Rot. Bonds9

About 3-[3-[(6-carbamimidoyl-1H-indole-2-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid

3-[3-[(6-carbamimidoyl-1H-indole-2-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid (PubChem CID 11796444) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 3-[3-[(6-carbamimidoyl-1H-indole-2-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[3-[(6-carbamimidoyl-1H-indole-2-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid
PubChem CID11796444
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name3-[3-[(6-carbamimidoyl-1H-indole-2-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid
SMILES[H]/N=C(\N)c1ccc2cc(C(=O)NCCC(=O)NC(CC(=O)O)c3ccccc3)[nH]c2c1
InChIInChI=1S/C22H23N5O4/c23-21(24)15-7-6-14-10-18(26-16(14)11-15)22(31)25-9-8-19(28)27-17(12-20(29)30)13-4-2-1-3-5-13/h1-7,10-11,17,26H,8-9,12H2,(H3,23,24)(H,25,31)(H,27,28)(H,29,30)
InChIKeySKZORLLSDSRGPB-UHFFFAOYSA-N
XLogP1.90
TPSA161.16 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 51.90
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(6-carbamimidoyl-1H-indole-2-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid?
The IUPAC name of 3-[3-[(6-carbamimidoyl-1H-indole-2-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid (CID 11796444) is 3-[3-[(6-carbamimidoyl-1H-indole-2-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[3-[(6-carbamimidoyl-1H-indole-2-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[3-[(6-carbamimidoyl-1H-indole-2-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid is [H]/N=C(\N)c1ccc2cc(C(=O)NCCC(=O)NC(CC(=O)O)c3ccccc3)[nH]c2c1.
What is the InChIKey of 3-[3-[(6-carbamimidoyl-1H-indole-2-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid?
The InChIKey is SKZORLLSDSRGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c23-21(24)15-7-6-14-10-18(26-16(14)11-15)22(31)25-9-8-19(28)27-17(12-20(29)30)13-4-2-1-3-5-13/h1-7,10-11,17,26H,8-9,12H2,(H3,23,24)(H,25,31)(H,27,28)(H,29,30).
What are the key properties of 3-[3-[(6-carbamimidoyl-1H-indole-2-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid?
3-[3-[(6-carbamimidoyl-1H-indole-2-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid has a molecular weight of 421.46 g/mol, XLogP of 1.90, 9 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(6-carbamimidoyl-1H-indole-2-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 11796444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).