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

C23H25N5O4 — CID 10574888

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

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

3-[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]butanoylamino]-3-phenylpropanoic acid (PubChem CID 10574888) 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)amino]butanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]butanoylamino]-3-phenylpropanoic acid
PubChem CID10574888
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name3-[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]butanoylamino]-3-phenylpropanoic acid
SMILES[H]/N=C(\N)c1ccc2[nH]c(C(=O)NC(C)CC(=O)NC(CC(=O)O)c3ccccc3)cc2c1
InChIInChI=1S/C23H25N5O4/c1-13(9-20(29)28-18(12-21(30)31)14-5-3-2-4-6-14)26-23(32)19-11-16-10-15(22(24)25)7-8-17(16)27-19/h2-8,10-11,13,18,27H,9,12H2,1H3,(H3,24,25)(H,26,32)(H,28,29)(H,30,31)
InChIKeyFUHXURXGBRRSPW-UHFFFAOYSA-N
XLogP2.29
TPSA161.16 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds9
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]butanoylamino]-3-phenylpropanoic acid?
The IUPAC name of 3-[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]butanoylamino]-3-phenylpropanoic acid (CID 10574888) is 3-[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]butanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]butanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]butanoylamino]-3-phenylpropanoic acid is [H]/N=C(\N)c1ccc2[nH]c(C(=O)NC(C)CC(=O)NC(CC(=O)O)c3ccccc3)cc2c1.
What is the InChIKey of 3-[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]butanoylamino]-3-phenylpropanoic acid?
The InChIKey is FUHXURXGBRRSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-13(9-20(29)28-18(12-21(30)31)14-5-3-2-4-6-14)26-23(32)19-11-16-10-15(22(24)25)7-8-17(16)27-19/h2-8,10-11,13,18,27H,9,12H2,1H3,(H3,24,25)(H,26,32)(H,28,29)(H,30,31).
What are the key properties of 3-[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]butanoylamino]-3-phenylpropanoic acid?
3-[3-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]butanoylamino]-3-phenylpropanoic acid has a molecular weight of 435.48 g/mol, XLogP of 2.29, 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]butanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 10574888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).