[4-[[(2R)-butan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;chloride

C41H52ClN6O9+ — CID 157065752

About [4-[[(2R)-butan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;chloride

[4-[[(2R)-butan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;chloride (PubChem CID 157065752) has the molecular formula C41H52ClN6O9+ and a molecular weight of 808.35 g/mol. Its IUPAC name is [4-[[(2R)-butan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;chloride.

Molecular Properties

• Compound Name: [4-[[(2R)-butan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;chloride
• PubChem CID: 157065752
• Molecular Formula: C41H52ClN6O9+
• Molecular Weight: 808.35 g/mol
• Exact Mass: 807.35
• IUPAC Name: [4-[[(2R)-butan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;chloride
• SMILES: CC[C@@H](C)NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1.C[C@@H](Cc1ccccc1)NC(=O)OC[n+]1ccc(C(=O)N[C@@H](CO)C(=O)O)cc1.[Cl-]
• InChI: InChI=1S/C21H27N3O3.C20H23N3O6.ClH/c1-4-16(2)22-20(25)19-10-12-24(13-11-19)15-27-21(26)23-17(3)14-18-8-6-5-7-9-18;1-14(11-15-5-3-2-4-6-15)21-20(28)29-13-23-9-7-16(8-10-23)18(25)22-17(12-24)19(26)27;/h5-13,16-17H,4,14-15H2,1-3H3,(H-,22,23,25,26);2-10,14,17,24H,11-13H2,1H3,(H2-,21,22,25,26,27,28);1H/p+1/t16-,17+;14-,17-;/m10./s1
• InChIKey: LPHMYXUTLHJBMP-WHKYAKNTSA-O
• XLogP: 0.29
• TPSA: 200.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.35
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R)-butan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;chloride?

The IUPAC name of [4-[[(2R)-butan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;chloride (CID 157065752) is [4-[[(2R)-butan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;chloride.

What is the SMILES notation for [4-[[(2R)-butan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;chloride?

The canonical SMILES for [4-[[(2R)-butan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;chloride is CC[C@@H](C)NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1.C[C@@H](Cc1ccccc1)NC(=O)OC[n+]1ccc(C(=O)N[C@@H](CO)C(=O)O)cc1.[Cl-].

What is the InChIKey of [4-[[(2R)-butan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;chloride?

The InChIKey is LPHMYXUTLHJBMP-WHKYAKNTSA-O. The full InChI is InChI=1S/C21H27N3O3.C20H23N3O6.ClH/c1-4-16(2)22-20(25)19-10-12-24(13-11-19)15-27-21(26)23-17(3)14-18-8-6-5-7-9-18;1-14(11-15-5-3-2-4-6-15)21-20(28)29-13-23-9-7-16(8-10-23)18(25)22-17(12-24)19(26)27;/h5-13,16-17H,4,14-15H2,1-3H3,(H-,22,23,25,26);2-10,14,17,24H,11-13H2,1H3,(H2-,21,22,25,26,27,28);1H/p+1/t16-,17+;14-,17-;/m10./s1.

What are the key properties of [4-[[(2R)-butan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;chloride?

[4-[[(2R)-butan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;chloride has a molecular weight of 808.35 g/mol, XLogP of 0.29, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R)-butan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;(2S)-3-hydroxy-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;chloride is sourced from PubChem (CID 157065752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).