3-[[4-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]-4-oxobutanoyl]amino]-3-pyridin-2-ylpropanoic acid

C19H26N6O4 — CID 15389505

IUPAC3-[[4-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]-4-oxobutanoyl]amino]-3-pyridin-2-ylpropanoic acid
SMILES[H]/N=C(\N)N1CC=C(CCNC(=O)CCC(=O)NC(CC(=O)O)c2ccccn2)C1
InChIInChI=1S/C19H26N6O4/c20-19(21)25-10-7-13(12-25)6-9-23-16(26)4-5-17(27)24-15(11-18(28)29)14-3-1-2-8-22-14/h1-3,7-8,15H,4-6,9-12H2,(H3,20,21)(H,23,26)(H,24,27)(H,28,29)
InChIKeyHLALFIHHDRWHMR-UHFFFAOYSA-N
MW402.46 g/mol
LogP0.14
Rot. Bonds10

About 3-[[4-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]-4-oxobutanoyl]amino]-3-pyridin-2-ylpropanoic acid

3-[[4-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]-4-oxobutanoyl]amino]-3-pyridin-2-ylpropanoic acid (PubChem CID 15389505) has the molecular formula C19H26N6O4 and a molecular weight of 402.46 g/mol. Its IUPAC name is 3-[[4-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]-4-oxobutanoyl]amino]-3-pyridin-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[[4-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]-4-oxobutanoyl]amino]-3-pyridin-2-ylpropanoic acid
PubChem CID15389505
Molecular FormulaC19H26N6O4
Molecular Weight402.46 g/mol
Exact Mass402.20
IUPAC Name3-[[4-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]-4-oxobutanoyl]amino]-3-pyridin-2-ylpropanoic acid
SMILES[H]/N=C(\N)N1CC=C(CCNC(=O)CCC(=O)NC(CC(=O)O)c2ccccn2)C1
InChIInChI=1S/C19H26N6O4/c20-19(21)25-10-7-13(12-25)6-9-23-16(26)4-5-17(27)24-15(11-18(28)29)14-3-1-2-8-22-14/h1-3,7-8,15H,4-6,9-12H2,(H3,20,21)(H,23,26)(H,24,27)(H,28,29)
InChIKeyHLALFIHHDRWHMR-UHFFFAOYSA-N
XLogP0.14
TPSA161.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 50.14
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[2-amino-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]butanoylamino]-2-phenylacetic acid
CID 18462987
acetic acid;3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-pyridin-2-ylpropanoic acid
CID 70154204
4-oxo-4-(1-pyridin-2-ylethylamino)butanoic acid
CID 43529024
(3S)-3-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoic acid
CID 103667738
2-[5-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)propanoyl]amino]pentanoylamino]-3-[5-(hydroxymethyl)furan-2-yl]propanoic acid
CID 18462977
3-[[4-(4-carbamimidoyl-N-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 19742237
3-methyl-5-oxo-5-[[(1S)-1-pyridin-2-ylethyl]amino]pentanoic acid
CID 81399842
3-(4-tert-butylphenyl)-3-(3-pyridin-2-ylpropanoylamino)propanoic acid
CID 120613671
2-(butylamino)-N-(2-phenyl-1-pyridin-2-ylethyl)acetamide;dihydrochloride
CID 21293880
3,4-dihydroxy-4-pyridin-2-ylbutanoic acid
CID 171877086
(3S)-3-pyridin-2-ylbutanoic acid;sulfane
CID 167654157
5-amino-N-(2-pyridin-2-ylethyl)hexanamide
CID 82848295

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]-4-oxobutanoyl]amino]-3-pyridin-2-ylpropanoic acid?
The IUPAC name of 3-[[4-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]-4-oxobutanoyl]amino]-3-pyridin-2-ylpropanoic acid (CID 15389505) is 3-[[4-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]-4-oxobutanoyl]amino]-3-pyridin-2-ylpropanoic acid.
What is the SMILES notation for 3-[[4-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]-4-oxobutanoyl]amino]-3-pyridin-2-ylpropanoic acid?
The canonical SMILES for 3-[[4-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]-4-oxobutanoyl]amino]-3-pyridin-2-ylpropanoic acid is [H]/N=C(\N)N1CC=C(CCNC(=O)CCC(=O)NC(CC(=O)O)c2ccccn2)C1.
What is the InChIKey of 3-[[4-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]-4-oxobutanoyl]amino]-3-pyridin-2-ylpropanoic acid?
The InChIKey is HLALFIHHDRWHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O4/c20-19(21)25-10-7-13(12-25)6-9-23-16(26)4-5-17(27)24-15(11-18(28)29)14-3-1-2-8-22-14/h1-3,7-8,15H,4-6,9-12H2,(H3,20,21)(H,23,26)(H,24,27)(H,28,29).
What are the key properties of 3-[[4-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]-4-oxobutanoyl]amino]-3-pyridin-2-ylpropanoic acid?
3-[[4-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]-4-oxobutanoyl]amino]-3-pyridin-2-ylpropanoic acid has a molecular weight of 402.46 g/mol, XLogP of 0.14, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylamino]-4-oxobutanoyl]amino]-3-pyridin-2-ylpropanoic acid is sourced from PubChem (CID 15389505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).