6-[[2-(4-carbamimidoylphenyl)acetyl]amino]-3-(3-methylbutanoylamino)hexanoic acid

C20H30N4O4 — CID 19420263

IUPAC6-[[2-(4-carbamimidoylphenyl)acetyl]amino]-3-(3-methylbutanoylamino)hexanoic acid
SMILES[H]/N=C(\N)c1ccc(CC(=O)NCCCC(CC(=O)O)NC(=O)CC(C)C)cc1
InChIInChI=1S/C20H30N4O4/c1-13(2)10-18(26)24-16(12-19(27)28)4-3-9-23-17(25)11-14-5-7-15(8-6-14)20(21)22/h5-8,13,16H,3-4,9-12H2,1-2H3,(H3,21,22)(H,23,25)(H,24,26)(H,27,28)
InChIKeyMDAJFZIQBMXEKL-UHFFFAOYSA-N
MW390.48 g/mol
LogP1.42
Rot. Bonds12

About 6-[[2-(4-carbamimidoylphenyl)acetyl]amino]-3-(3-methylbutanoylamino)hexanoic acid

6-[[2-(4-carbamimidoylphenyl)acetyl]amino]-3-(3-methylbutanoylamino)hexanoic acid (PubChem CID 19420263) has the molecular formula C20H30N4O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is 6-[[2-(4-carbamimidoylphenyl)acetyl]amino]-3-(3-methylbutanoylamino)hexanoic acid.

Molecular Properties

Compound Name6-[[2-(4-carbamimidoylphenyl)acetyl]amino]-3-(3-methylbutanoylamino)hexanoic acid
PubChem CID19420263
Molecular FormulaC20H30N4O4
Molecular Weight390.48 g/mol
Exact Mass390.23
IUPAC Name6-[[2-(4-carbamimidoylphenyl)acetyl]amino]-3-(3-methylbutanoylamino)hexanoic acid
SMILES[H]/N=C(\N)c1ccc(CC(=O)NCCCC(CC(=O)O)NC(=O)CC(C)C)cc1
InChIInChI=1S/C20H30N4O4/c1-13(2)10-18(26)24-16(12-19(27)28)4-3-9-23-17(25)11-14-5-7-15(8-6-14)20(21)22/h5-8,13,16H,3-4,9-12H2,1-2H3,(H3,21,22)(H,23,25)(H,24,26)(H,27,28)
InChIKeyMDAJFZIQBMXEKL-UHFFFAOYSA-N
XLogP1.42
TPSA145.37 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 51.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-6-[[2-(4-carbamimidoylphenyl)acetyl]amino]hexan-3-yl]-3-methylbutanamide
CID 57018794
(3R)-4-[4-(4-carbamimidoylphenyl)butylamino]-3-methyl-4-oxobutanoic acid
CID 22853901
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-4-hydroxy-5-oxopentanoic acid
CID 15391511
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid
CID 15391509
(2S)-2-[[(2S)-2-[4-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 11754137
4-[3-(4-carbamimidoylphenyl)-2-oxopropyl]benzenecarboximidamide
CID 153102323
3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-naphthalen-1-ylbutanoic acid
CID 19757318
(3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid
CID 57170787
N-[3-[[2-(4-carbamimidoylphenyl)acetyl]amino]propyl]pyrrolidine-2-carboxamide
CID 57180477
4-[9-[(4-carbamimidoylbenzoyl)amino]nonylcarbamoyl]benzoic acid
CID 11465154
4-(3-methylbutyl)benzenecarboximidamide
CID 137472926
3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-(4-methylphenyl)sulfonylbutanoic acid
CID 19431773

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(4-carbamimidoylphenyl)acetyl]amino]-3-(3-methylbutanoylamino)hexanoic acid?
The IUPAC name of 6-[[2-(4-carbamimidoylphenyl)acetyl]amino]-3-(3-methylbutanoylamino)hexanoic acid (CID 19420263) is 6-[[2-(4-carbamimidoylphenyl)acetyl]amino]-3-(3-methylbutanoylamino)hexanoic acid.
What is the SMILES notation for 6-[[2-(4-carbamimidoylphenyl)acetyl]amino]-3-(3-methylbutanoylamino)hexanoic acid?
The canonical SMILES for 6-[[2-(4-carbamimidoylphenyl)acetyl]amino]-3-(3-methylbutanoylamino)hexanoic acid is [H]/N=C(\N)c1ccc(CC(=O)NCCCC(CC(=O)O)NC(=O)CC(C)C)cc1.
What is the InChIKey of 6-[[2-(4-carbamimidoylphenyl)acetyl]amino]-3-(3-methylbutanoylamino)hexanoic acid?
The InChIKey is MDAJFZIQBMXEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4/c1-13(2)10-18(26)24-16(12-19(27)28)4-3-9-23-17(25)11-14-5-7-15(8-6-14)20(21)22/h5-8,13,16H,3-4,9-12H2,1-2H3,(H3,21,22)(H,23,25)(H,24,26)(H,27,28).
What are the key properties of 6-[[2-(4-carbamimidoylphenyl)acetyl]amino]-3-(3-methylbutanoylamino)hexanoic acid?
6-[[2-(4-carbamimidoylphenyl)acetyl]amino]-3-(3-methylbutanoylamino)hexanoic acid has a molecular weight of 390.48 g/mol, XLogP of 1.42, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(4-carbamimidoylphenyl)acetyl]amino]-3-(3-methylbutanoylamino)hexanoic acid is sourced from PubChem (CID 19420263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).