N-[(2S)-4-amino-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-4-carbamimidoylbenzamide

C17H25N5O3 — CID 67663041

IUPACN-[(2S)-4-amino-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-4-carbamimidoylbenzamide
SMILES[H]/N=C(\N)c1ccc(C(=O)N[C@@H](CCN)C(=O)N2CCC(O)CC2)cc1
InChIInChI=1S/C17H25N5O3/c18-8-5-14(17(25)22-9-6-13(23)7-10-22)21-16(24)12-3-1-11(2-4-12)15(19)20/h1-4,13-14,23H,5-10,18H2,(H3,19,20)(H,21,24)/t14-/m0/s1
InChIKeyVALGVDOEHFAQSJ-AWEZNQCLSA-N
MW347.42 g/mol
LogP-0.60
Rot. Bonds6

About N-[(2S)-4-amino-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-4-carbamimidoylbenzamide

N-[(2S)-4-amino-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-4-carbamimidoylbenzamide (PubChem CID 67663041) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is N-[(2S)-4-amino-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-4-carbamimidoylbenzamide.

Molecular Properties

Compound NameN-[(2S)-4-amino-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-4-carbamimidoylbenzamide
PubChem CID67663041
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC NameN-[(2S)-4-amino-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-4-carbamimidoylbenzamide
SMILES[H]/N=C(\N)c1ccc(C(=O)N[C@@H](CCN)C(=O)N2CCC(O)CC2)cc1
InChIInChI=1S/C17H25N5O3/c18-8-5-14(17(25)22-9-6-13(23)7-10-22)21-16(24)12-3-1-11(2-4-12)15(19)20/h1-4,13-14,23H,5-10,18H2,(H3,19,20)(H,21,24)/t14-/m0/s1
InChIKeyVALGVDOEHFAQSJ-AWEZNQCLSA-N
XLogP-0.60
TPSA145.53 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 5-0.60
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'}

Analyze N-[(2S)-4-amino-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-4-carbamimidoylbenzamide 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

2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]piperidin-4-yl]oxyacetic acid
CID 54514543
tert-butyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate
CID 10530090
(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 70058727
3-carbamimidoyl-N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 101104400
ethyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-4-yl]oxyacetate
CID 10811208
4-(N'-hydroxycarbamimidoyl)-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]benzamide
CID 91584771
methyl 4-[[(2S)-1-(4-hydroxypiperidin-1-yl)-5-[methyl(prop-2-enyl)amino]-1-oxopentan-2-yl]carbamoyl]benzoate
CID 170150281
2-[1-[(3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-methyl-2-phenylpentanoyl]piperidin-4-yl]acetic acid
CID 22941985
N-[(2S)-4-amino-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide
CID 129124962
4-carbamimidoyl-N-(1-oxo-1,3-diphenylpropan-2-yl)benzamide
CID 174325518
3-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 55130589
4-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[(3-phenylphenyl)sulfonylamino]propyl]benzenecarboximidamide
CID 25031365

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-amino-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-4-carbamimidoylbenzamide?
The IUPAC name of N-[(2S)-4-amino-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-4-carbamimidoylbenzamide (CID 67663041) is N-[(2S)-4-amino-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-4-carbamimidoylbenzamide.
What is the SMILES notation for N-[(2S)-4-amino-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-4-carbamimidoylbenzamide?
The canonical SMILES for N-[(2S)-4-amino-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-4-carbamimidoylbenzamide is [H]/N=C(\N)c1ccc(C(=O)N[C@@H](CCN)C(=O)N2CCC(O)CC2)cc1.
What is the InChIKey of N-[(2S)-4-amino-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-4-carbamimidoylbenzamide?
The InChIKey is VALGVDOEHFAQSJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25N5O3/c18-8-5-14(17(25)22-9-6-13(23)7-10-22)21-16(24)12-3-1-11(2-4-12)15(19)20/h1-4,13-14,23H,5-10,18H2,(H3,19,20)(H,21,24)/t14-/m0/s1.
What are the key properties of N-[(2S)-4-amino-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-4-carbamimidoylbenzamide?
N-[(2S)-4-amino-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-4-carbamimidoylbenzamide has a molecular weight of 347.42 g/mol, XLogP of -0.60, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-amino-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-4-carbamimidoylbenzamide is sourced from PubChem (CID 67663041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).