[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(2S)-2-[[(1S)-1-phenyl-2-pyridin-1-ium-2-ylethyl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]azanium dichloride

C29H33Cl2N5O2 — CID 122572978

About [(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(2S)-2-[[(1S)-1-phenyl-2-pyridin-1-ium-2-ylethyl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]azanium dichloride

[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(2S)-2-[[(1S)-1-phenyl-2-pyridin-1-ium-2-ylethyl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]azanium dichloride (PubChem CID 122572978) has the molecular formula C29H33Cl2N5O2 and a molecular weight of 554.52 g/mol. Its IUPAC name is [(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(2S)-2-[[(1S)-1-phenyl-2-pyridin-1-ium-2-ylethyl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]azanium dichloride.

Molecular Properties

• Compound Name: [(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(2S)-2-[[(1S)-1-phenyl-2-pyridin-1-ium-2-ylethyl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]azanium dichloride
• PubChem CID: 122572978
• Molecular Formula: C29H33Cl2N5O2
• Molecular Weight: 554.52 g/mol
• Exact Mass: 553.20
• IUPAC Name: [(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(2S)-2-[[(1S)-1-phenyl-2-pyridin-1-ium-2-ylethyl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]azanium dichloride
• SMILES: [Cl-].[Cl-].[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cccc[nH+]1)c1ccccc1
• InChI: InChI=1S/C29H31N5O2.2ClH/c30-24(17-21-19-32-25-13-5-4-12-23(21)25)29(36)34-16-8-14-27(34)28(35)33-26(20-9-2-1-3-10-20)18-22-11-6-7-15-31-22;;/h1-7,9-13,15,19,24,26-27,32H,8,14,16-18,30H2,(H,33,35);2*1H/t24-,26-,27-;;/m0../s1
• InChIKey: CRZSNKGMAQRLRN-XFAYLLQBSA-N
• XLogP: -3.77
• TPSA: 106.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.52
LogP ≤ 5	-3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(2S)-2-[[(1S)-1-phenyl-2-pyridin-1-ium-2-ylethyl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]azanium dichloride?

The IUPAC name of [(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(2S)-2-[[(1S)-1-phenyl-2-pyridin-1-ium-2-ylethyl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]azanium dichloride (CID 122572978) is [(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(2S)-2-[[(1S)-1-phenyl-2-pyridin-1-ium-2-ylethyl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]azanium dichloride.

What is the SMILES notation for [(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(2S)-2-[[(1S)-1-phenyl-2-pyridin-1-ium-2-ylethyl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]azanium dichloride?

The canonical SMILES for [(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(2S)-2-[[(1S)-1-phenyl-2-pyridin-1-ium-2-ylethyl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]azanium dichloride is [Cl-].[Cl-].[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cccc[nH+]1)c1ccccc1.

What is the InChIKey of [(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(2S)-2-[[(1S)-1-phenyl-2-pyridin-1-ium-2-ylethyl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]azanium dichloride?

The InChIKey is CRZSNKGMAQRLRN-XFAYLLQBSA-N. The full InChI is InChI=1S/C29H31N5O2.2ClH/c30-24(17-21-19-32-25-13-5-4-12-23(21)25)29(36)34-16-8-14-27(34)28(35)33-26(20-9-2-1-3-10-20)18-22-11-6-7-15-31-22;;/h1-7,9-13,15,19,24,26-27,32H,8,14,16-18,30H2,(H,33,35);2*1H/t24-,26-,27-;;/m0../s1.

What are the key properties of [(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(2S)-2-[[(1S)-1-phenyl-2-pyridin-1-ium-2-ylethyl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]azanium dichloride?

[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(2S)-2-[[(1S)-1-phenyl-2-pyridin-1-ium-2-ylethyl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]azanium dichloride has a molecular weight of 554.52 g/mol, XLogP of -3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(2S)-2-[[(1S)-1-phenyl-2-pyridin-1-ium-2-ylethyl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]azanium dichloride is sourced from PubChem (CID 122572978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).