2-[5-[[(6-carbamimidoyl-1-methylindole-2-carbonyl)amino]methyl]-2-oxopyrrolidin-3-yl]acetic acid

C18H21N5O4 — CID 139679310

IUPAC2-[5-[[(6-carbamimidoyl-1-methylindole-2-carbonyl)amino]methyl]-2-oxopyrrolidin-3-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc2cc(C(=O)NCC3CC(CC(=O)O)C(=O)N3)n(C)c2c1
InChIInChI=1S/C18H21N5O4/c1-23-13-6-10(16(19)20)3-2-9(13)5-14(23)18(27)21-8-12-4-11(7-15(24)25)17(26)22-12/h2-3,5-6,11-12H,4,7-8H2,1H3,(H3,19,20)(H,21,27)(H,22,26)(H,24,25)
InChIKeyOUVIIDPMIIKLDI-UHFFFAOYSA-N
MW371.40 g/mol
LogP0.17
Rot. Bonds6

About 2-[5-[[(6-carbamimidoyl-1-methylindole-2-carbonyl)amino]methyl]-2-oxopyrrolidin-3-yl]acetic acid

2-[5-[[(6-carbamimidoyl-1-methylindole-2-carbonyl)amino]methyl]-2-oxopyrrolidin-3-yl]acetic acid (PubChem CID 139679310) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is 2-[5-[[(6-carbamimidoyl-1-methylindole-2-carbonyl)amino]methyl]-2-oxopyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[(6-carbamimidoyl-1-methylindole-2-carbonyl)amino]methyl]-2-oxopyrrolidin-3-yl]acetic acid
PubChem CID139679310
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name2-[5-[[(6-carbamimidoyl-1-methylindole-2-carbonyl)amino]methyl]-2-oxopyrrolidin-3-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc2cc(C(=O)NCC3CC(CC(=O)O)C(=O)N3)n(C)c2c1
InChIInChI=1S/C18H21N5O4/c1-23-13-6-10(16(19)20)3-2-9(13)5-14(23)18(27)21-8-12-4-11(7-15(24)25)17(26)22-12/h2-3,5-6,11-12H,4,7-8H2,1H3,(H3,19,20)(H,21,27)(H,22,26)(H,24,25)
InChIKeyOUVIIDPMIIKLDI-UHFFFAOYSA-N
XLogP0.17
TPSA150.30 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 50.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 2-[5-[[(6-carbamimidoyl-1-methylindole-2-carbonyl)amino]methyl]-2-oxopyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[5-[[(6-carbamimidoyl-1-methylindole-2-carbonyl)amino]methyl]-2-oxopyrrolidin-3-yl]acetic acid (CID 139679310) is 2-[5-[[(6-carbamimidoyl-1-methylindole-2-carbonyl)amino]methyl]-2-oxopyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[[(6-carbamimidoyl-1-methylindole-2-carbonyl)amino]methyl]-2-oxopyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-[[(6-carbamimidoyl-1-methylindole-2-carbonyl)amino]methyl]-2-oxopyrrolidin-3-yl]acetic acid is [H]/N=C(\N)c1ccc2cc(C(=O)NCC3CC(CC(=O)O)C(=O)N3)n(C)c2c1.
What is the InChIKey of 2-[5-[[(6-carbamimidoyl-1-methylindole-2-carbonyl)amino]methyl]-2-oxopyrrolidin-3-yl]acetic acid?
The InChIKey is OUVIIDPMIIKLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-23-13-6-10(16(19)20)3-2-9(13)5-14(23)18(27)21-8-12-4-11(7-15(24)25)17(26)22-12/h2-3,5-6,11-12H,4,7-8H2,1H3,(H3,19,20)(H,21,27)(H,22,26)(H,24,25).
What are the key properties of 2-[5-[[(6-carbamimidoyl-1-methylindole-2-carbonyl)amino]methyl]-2-oxopyrrolidin-3-yl]acetic acid?
2-[5-[[(6-carbamimidoyl-1-methylindole-2-carbonyl)amino]methyl]-2-oxopyrrolidin-3-yl]acetic acid has a molecular weight of 371.40 g/mol, XLogP of 0.17, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(6-carbamimidoyl-1-methylindole-2-carbonyl)amino]methyl]-2-oxopyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 139679310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).