2-[2-[(2S)-1-[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]-1,1-diethylindol-1-ium-6-carboximidamide

C29H45N6O2+ — CID 70239097

About 2-[2-[(2S)-1-[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]-1,1-diethylindol-1-ium-6-carboximidamide

2-[2-[(2S)-1-[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]-1,1-diethylindol-1-ium-6-carboximidamide (PubChem CID 70239097) has the molecular formula C29H45N6O2+ and a molecular weight of 509.72 g/mol. Its IUPAC name is 2-[2-[(2S)-1-[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]-1,1-diethylindol-1-ium-6-carboximidamide.

Molecular Properties

• Compound Name: 2-[2-[(2S)-1-[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]-1,1-diethylindol-1-ium-6-carboximidamide
• PubChem CID: 70239097
• Molecular Formula: C29H45N6O2+
• Molecular Weight: 509.72 g/mol
• Exact Mass: 509.36
• IUPAC Name: 2-[2-[(2S)-1-[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]-1,1-diethylindol-1-ium-6-carboximidamide
• SMILES: [H]/N=C(\N)c1ccc2c(c1)[N+](CC)(CC)C(CC[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@@H](N)C(C)C)=C2
• InChI: InChI=1S/C29H45N6O2/c1-5-35(6-2)23(17-20-11-12-21(27(31)32)18-25(20)35)14-13-22-9-7-15-33(22)28(36)24-10-8-16-34(24)29(37)26(30)19(3)4/h11-12,17-19,22,24,26H,5-10,13-16,30H2,1-4H3,(H3,31,32)/q+1/t22-,24+,26-/m0/s1
• InChIKey: ABMDRBWYXDJTEZ-FBILRYNDSA-N
• XLogP: 3.42
• TPSA: 116.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.72
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-1-[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]-1,1-diethylindol-1-ium-6-carboximidamide?

The IUPAC name of 2-[2-[(2S)-1-[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]-1,1-diethylindol-1-ium-6-carboximidamide (CID 70239097) is 2-[2-[(2S)-1-[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]-1,1-diethylindol-1-ium-6-carboximidamide.

What is the SMILES notation for 2-[2-[(2S)-1-[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]-1,1-diethylindol-1-ium-6-carboximidamide?

The canonical SMILES for 2-[2-[(2S)-1-[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]-1,1-diethylindol-1-ium-6-carboximidamide is [H]/N=C(\N)c1ccc2c(c1)[N+](CC)(CC)C(CC[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@@H](N)C(C)C)=C2.

What is the InChIKey of 2-[2-[(2S)-1-[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]-1,1-diethylindol-1-ium-6-carboximidamide?

The InChIKey is ABMDRBWYXDJTEZ-FBILRYNDSA-N. The full InChI is InChI=1S/C29H45N6O2/c1-5-35(6-2)23(17-20-11-12-21(27(31)32)18-25(20)35)14-13-22-9-7-15-33(22)28(36)24-10-8-16-34(24)29(37)26(30)19(3)4/h11-12,17-19,22,24,26H,5-10,13-16,30H2,1-4H3,(H3,31,32)/q+1/t22-,24+,26-/m0/s1.

What are the key properties of 2-[2-[(2S)-1-[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]-1,1-diethylindol-1-ium-6-carboximidamide?

2-[2-[(2S)-1-[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]-1,1-diethylindol-1-ium-6-carboximidamide has a molecular weight of 509.72 g/mol, XLogP of 3.42, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2S)-1-[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]-1,1-diethylindol-1-ium-6-carboximidamide is sourced from PubChem (CID 70239097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).