(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

C40H50ClN6O8+ — CID 158537246

About (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

(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 (PubChem CID 158537246) has the molecular formula C40H50ClN6O8+ and a molecular weight of 778.33 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 158537246
• Molecular Formula: C40H50ClN6O8+
• Molecular Weight: 778.33 g/mol
• Exact Mass: 777.34
• IUPAC Name: (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
• SMILES: CC(C)NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1.C[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(=O)O.[Cl-]
• InChI: InChI=1S/C20H23N3O5.C20H25N3O3.ClH/c1-14(12-16-6-4-3-5-7-16)21-20(27)28-13-23-10-8-17(9-11-23)18(24)22-15(2)19(25)26;1-15(2)21-19(24)18-9-11-23(12-10-18)14-26-20(25)22-16(3)13-17-7-5-4-6-8-17;/h3-11,14-15H,12-13H2,1-2H3,(H2-,21,22,24,25,26,27);4-12,15-16H,13-14H2,1-3H3,(H-,21,22,24,25);1H/p+1/t14-,15-;16-;/m00./s1
• InChIKey: RXVWBAAVLQWNCU-NLIQLVGPSA-O
• XLogP: 0.92
• TPSA: 179.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	778.33
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1.C[C@H](NC(=O)c1cc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)cc1)C(=O)O.[Cl-].

What is the InChIKey of (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?

The InChIKey is RXVWBAAVLQWNCU-NLIQLVGPSA-O. The full InChI is InChI=1S/C20H23N3O5.C20H25N3O3.ClH/c1-14(12-16-6-4-3-5-7-16)21-20(27)28-13-23-10-8-17(9-11-23)18(24)22-15(2)19(25)26;1-15(2)21-19(24)18-9-11-23(12-10-18)14-26-20(25)22-16(3)13-17-7-5-4-6-8-17;/h3-11,14-15H,12-13H2,1-2H3,(H2-,21,22,24,25,26,27);4-12,15-16H,13-14H2,1-3H3,(H-,21,22,24,25);1H/p+1/t14-,15-;16-;/m00./s1.

What are the key properties of (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?

(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 has a molecular weight of 778.33 g/mol, XLogP of 0.92, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 158537246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).