3-[[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]-4,4,4-trifluorobutanoyl]amino]-3-phenylpropanoic acid

C23H22F3N5O4 — CID 10743635

IUPAC3-[[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]-4,4,4-trifluorobutanoyl]amino]-3-phenylpropanoic acid
SMILES[H]/N=C(\N)c1ccc2[nH]c(C(=O)NC(CC(=O)NC(CC(=O)O)c3ccccc3)C(F)(F)F)cc2c1
InChIInChI=1S/C23H22F3N5O4/c24-23(25,26)18(11-19(32)30-16(10-20(33)34)12-4-2-1-3-5-12)31-22(35)17-9-14-8-13(21(27)28)6-7-15(14)29-17/h1-9,16,18,29H,10-11H2,(H3,27,28)(H,30,32)(H,31,35)(H,33,34)
InChIKeyRQNSBAFXUJFUFE-UHFFFAOYSA-N
MW489.45 g/mol
LogP2.83
Rot. Bonds9

About 3-[[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]-4,4,4-trifluorobutanoyl]amino]-3-phenylpropanoic acid

3-[[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]-4,4,4-trifluorobutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 10743635) has the molecular formula C23H22F3N5O4 and a molecular weight of 489.45 g/mol. Its IUPAC name is 3-[[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]-4,4,4-trifluorobutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]-4,4,4-trifluorobutanoyl]amino]-3-phenylpropanoic acid
PubChem CID10743635
Molecular FormulaC23H22F3N5O4
Molecular Weight489.45 g/mol
Exact Mass489.16
IUPAC Name3-[[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]-4,4,4-trifluorobutanoyl]amino]-3-phenylpropanoic acid
SMILES[H]/N=C(\N)c1ccc2[nH]c(C(=O)NC(CC(=O)NC(CC(=O)O)c3ccccc3)C(F)(F)F)cc2c1
InChIInChI=1S/C23H22F3N5O4/c24-23(25,26)18(11-19(32)30-16(10-20(33)34)12-4-2-1-3-5-12)31-22(35)17-9-14-8-13(21(27)28)6-7-15(14)29-17/h1-9,16,18,29H,10-11H2,(H3,27,28)(H,30,32)(H,31,35)(H,33,34)
InChIKeyRQNSBAFXUJFUFE-UHFFFAOYSA-N
XLogP2.83
TPSA161.16 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.45
LogP ≤ 52.83
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-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]-4,4,4-trifluorobutanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]-4,4,4-trifluorobutanoyl]amino]-3-phenylpropanoic acid (CID 10743635) is 3-[[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]-4,4,4-trifluorobutanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]-4,4,4-trifluorobutanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]-4,4,4-trifluorobutanoyl]amino]-3-phenylpropanoic acid is [H]/N=C(\N)c1ccc2[nH]c(C(=O)NC(CC(=O)NC(CC(=O)O)c3ccccc3)C(F)(F)F)cc2c1.
What is the InChIKey of 3-[[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]-4,4,4-trifluorobutanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is RQNSBAFXUJFUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O4/c24-23(25,26)18(11-19(32)30-16(10-20(33)34)12-4-2-1-3-5-12)31-22(35)17-9-14-8-13(21(27)28)6-7-15(14)29-17/h1-9,16,18,29H,10-11H2,(H3,27,28)(H,30,32)(H,31,35)(H,33,34).
What are the key properties of 3-[[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]-4,4,4-trifluorobutanoyl]amino]-3-phenylpropanoic acid?
3-[[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]-4,4,4-trifluorobutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 489.45 g/mol, XLogP of 2.83, 9 rotatable bonds, 6 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)amino]-4,4,4-trifluorobutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10743635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).