2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylpropanoyl]piperidin-4-yl]acetic acid

C20H28N4O4 — CID 15380364

IUPAC2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylpropanoyl]piperidin-4-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NCC(C)(C)C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C20H28N4O4/c1-20(2,19(28)24-9-7-13(8-10-24)11-16(25)26)12-23-18(27)15-5-3-14(4-6-15)17(21)22/h3-6,13H,7-12H2,1-2H3,(H3,21,22)(H,23,27)(H,25,26)
InChIKeyITQJWRLPOFZFDX-UHFFFAOYSA-N
MW388.47 g/mol
LogP1.44
Rot. Bonds7

About 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylpropanoyl]piperidin-4-yl]acetic acid

2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylpropanoyl]piperidin-4-yl]acetic acid (PubChem CID 15380364) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylpropanoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylpropanoyl]piperidin-4-yl]acetic acid
PubChem CID15380364
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Name2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylpropanoyl]piperidin-4-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NCC(C)(C)C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C20H28N4O4/c1-20(2,19(28)24-9-7-13(8-10-24)11-16(25)26)12-23-18(27)15-5-3-14(4-6-15)17(21)22/h3-6,13H,7-12H2,1-2H3,(H3,21,22)(H,23,27)(H,25,26)
InChIKeyITQJWRLPOFZFDX-UHFFFAOYSA-N
XLogP1.44
TPSA136.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylpropanoyl]piperidin-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

{4-[2-(4-Carbamimidoyl-benzoylamino)-acetyl]-2-oxo-piperazin-1-yl}-acetic acid
CID 10498794
{(S)-4-[2-(4-Carbamimidoyl-benzoylamino)-acetyl]-3-carbamoylmethyl-2-oxo-piperazin-1-yl}-acetic acid
CID 10549931
3-{(S)-1-[2-(4-Carbamimidoyl-benzoylamino)-acetyl]-4-carboxymethyl-3-oxo-piperazin-2-yl}-propionic acid
CID 10622650
2-[(2S)-1-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-4-(carboxymethyl)-3-oxopiperazin-2-yl]acetic acid
CID 10693378
(R)-7-(4-Carbamimidoyl-benzoylamino)-3-(3-methyl-butyrylamino)-heptanoic acid
CID 44376533
3-{(S)-1-[2-(4-Carbamimidoyl-benzoylamino)-acetyl]-4-carboxymethyl-3-oxo-piperazin-2-yl}-propionic acid methyl ester
CID 10765828
N-4-amidinobenzoyl-beta-phenyl-alpha,alpha-dimethyl-beta-alanyl-4-piperidineacetic acid
CID 9825696
Sdz gpi 562
CID 9908440
3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid
CID 10357795
{1-[3-(4-Carbamimidoyl-2-fluoro-benzoylamino)-2,2-dimethyl-butyryl]-piperidin-4-yl}-acetic acid
CID 10530357
N-(N-4-amidinobenzoyl-beta-m-chlorophenyl-alpha,alpha-dimethyl-beta-alanyl)-4-piperidineacetic acid
CID 10555762
(1-{3-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-2,2-dimethyl-3-phenyl-propionyl}-piperidin-4-yl)-acetic acid
CID 10579340

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylpropanoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylpropanoyl]piperidin-4-yl]acetic acid (CID 15380364) is 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylpropanoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylpropanoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylpropanoyl]piperidin-4-yl]acetic acid is [H]/N=C(\N)c1ccc(C(=O)NCC(C)(C)C(=O)N2CCC(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylpropanoyl]piperidin-4-yl]acetic acid?
The InChIKey is ITQJWRLPOFZFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-20(2,19(28)24-9-7-13(8-10-24)11-16(25)26)12-23-18(27)15-5-3-14(4-6-15)17(21)22/h3-6,13H,7-12H2,1-2H3,(H3,21,22)(H,23,27)(H,25,26).
What are the key properties of 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylpropanoyl]piperidin-4-yl]acetic acid?
2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylpropanoyl]piperidin-4-yl]acetic acid has a molecular weight of 388.47 g/mol, XLogP of 1.44, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[(4-carbamimidoylbenzoyl)amino]-2,2-dimethylpropanoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 15380364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).