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

C21H21N5O4 — CID 10740150

IUPAC3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid
SMILES[H]/N=C(\N)c1ccc2[nH]c(C(=O)NCC(=O)NC(CC(=O)O)c3ccccc3)cc2c1
InChIInChI=1S/C21H21N5O4/c22-20(23)13-6-7-15-14(8-13)9-17(25-15)21(30)24-11-18(27)26-16(10-19(28)29)12-4-2-1-3-5-12/h1-9,16,25H,10-11H2,(H3,22,23)(H,24,30)(H,26,27)(H,28,29)
InChIKeyIEUNLBRSIAWQKT-UHFFFAOYSA-N
MW407.43 g/mol
LogP1.51
Rot. Bonds8

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

3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 10740150) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is 3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid
PubChem CID10740150
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid
SMILES[H]/N=C(\N)c1ccc2[nH]c(C(=O)NCC(=O)NC(CC(=O)O)c3ccccc3)cc2c1
InChIInChI=1S/C21H21N5O4/c22-20(23)13-6-7-15-14(8-13)9-17(25-15)21(30)24-11-18(27)26-16(10-19(28)29)12-4-2-1-3-5-12/h1-9,16,25H,10-11H2,(H3,22,23)(H,24,30)(H,26,27)(H,28,29)
InChIKeyIEUNLBRSIAWQKT-UHFFFAOYSA-N
XLogP1.51
TPSA161.16 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.43
LogP ≤ 51.51
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-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid (CID 10740150) is 3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid is [H]/N=C(\N)c1ccc2[nH]c(C(=O)NCC(=O)NC(CC(=O)O)c3ccccc3)cc2c1.
What is the InChIKey of 3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is IEUNLBRSIAWQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c22-20(23)13-6-7-15-14(8-13)9-17(25-15)21(30)24-11-18(27)26-16(10-19(28)29)12-4-2-1-3-5-12/h1-9,16,25H,10-11H2,(H3,22,23)(H,24,30)(H,26,27)(H,28,29).
What are the key properties of 3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid?
3-[[2-[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 407.43 g/mol, XLogP of 1.51, 8 rotatable bonds, 6 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)amino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10740150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).