[4-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate

C23H31N4O4+ — CID 153488828

IUPAC[4-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(N)=O
InChIInChI=1S/C23H30N4O4/c1-4-16(2)20(21(24)28)26-22(29)19-10-12-27(13-11-19)15-31-23(30)25-17(3)14-18-8-6-5-7-9-18/h5-13,16-17,20H,4,14-15H2,1-3H3,(H3-,24,25,26,28,29,30)/p+1/t16-,17-,20-/m0/s1
InChIKeyGFAGIAQTPKJVJF-ZWOKBUDYSA-O
MW427.53 g/mol
LogP1.92
Rot. Bonds10

About [4-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate

[4-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate (PubChem CID 153488828) has the molecular formula C23H31N4O4+ and a molecular weight of 427.53 g/mol. Its IUPAC name is [4-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Name[4-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate
PubChem CID153488828
Molecular FormulaC23H31N4O4+
Molecular Weight427.53 g/mol
Exact Mass427.23
IUPAC Name[4-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(N)=O
InChIInChI=1S/C23H30N4O4/c1-4-16(2)20(21(24)28)26-22(29)19-10-12-27(13-11-19)15-31-23(30)25-17(3)14-18-8-6-5-7-9-18/h5-13,16-17,20H,4,14-15H2,1-3H3,(H3-,24,25,26,28,29,30)/p+1/t16-,17-,20-/m0/s1
InChIKeyGFAGIAQTPKJVJF-ZWOKBUDYSA-O
XLogP1.92
TPSA114.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [4-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate 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

propan-2-yl (2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoate
CID 153488806
(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;[4-(propan-2-ylcarbamoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;chloride
CID 158537246
tert-butyl (2S,3S)-2-amino-3-methylpentanoate;tert-butyl (2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoate;tert-butyl (2S,3S)-3-methyl-2-(pyridine-4-carbonylamino)pentanoate;chloromethyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S,3S)-3-methyl-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid;pyridine-4-carbonyl chloride;chloride;iodide;dihydrochloride
CID 162214463
[(2S)-3-methoxy-3-oxo-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;dihydrochloride
CID 163960203
methyl (2S,3S)-2-benzamido-3-methylpentanoate
CID 13148833
(2S)-2-(hydroxymethyl)-4-oxo-4-[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-yl]butanoic acid
CID 162186340
N-(1-amino-3-methyl-1-oxopentan-2-yl)-4-iodobenzamide
CID 78773250
N-[1-[[(2S)-1-aminopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 120507870
N-(1-amino-3-methyl-1-oxopentan-2-yl)-3-phenoxybenzamide
CID 78773277
benzyl N-[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 90900664
3,4-dimethoxy-N-(1-phenylpropan-2-yl)benzamide
CID 2843229
N-(1-phenylpropan-2-yl)-4-sulfanylbenzamide
CID 107029231

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate?
The IUPAC name of [4-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate (CID 153488828) is [4-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate.
What is the SMILES notation for [4-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate?
The canonical SMILES for [4-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(N)=O.
What is the InChIKey of [4-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate?
The InChIKey is GFAGIAQTPKJVJF-ZWOKBUDYSA-O. The full InChI is InChI=1S/C23H30N4O4/c1-4-16(2)20(21(24)28)26-22(29)19-10-12-27(13-11-19)15-31-23(30)25-17(3)14-18-8-6-5-7-9-18/h5-13,16-17,20H,4,14-15H2,1-3H3,(H3-,24,25,26,28,29,30)/p+1/t16-,17-,20-/m0/s1.
What are the key properties of [4-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate?
[4-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate has a molecular weight of 427.53 g/mol, XLogP of 1.92, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 153488828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).