(2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]-1,1-dimethylpyrrolidin-1-ium-2-carboxamide

C32H53N4O2+ — CID 25198835

About (2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]-1,1-dimethylpyrrolidin-1-ium-2-carboxamide

(2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]-1,1-dimethylpyrrolidin-1-ium-2-carboxamide (PubChem CID 25198835) has the molecular formula C32H53N4O2+ and a molecular weight of 525.80 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]-1,1-dimethylpyrrolidin-1-ium-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]-1,1-dimethylpyrrolidin-1-ium-2-carboxamide
• PubChem CID: 25198835
• Molecular Formula: C32H53N4O2+
• Molecular Weight: 525.80 g/mol
• Exact Mass: 525.42
• IUPAC Name: (2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]-1,1-dimethylpyrrolidin-1-ium-2-carboxamide
• SMILES: CCCCCCCCCCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCC[N+]1(C)C
• InChI: InChI=1S/C32H52N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-17-22-33-31(37)29(35-32(38)30-21-18-23-36(30,2)3)24-26-25-34-28-20-16-15-19-27(26)28/h15-16,19-20,25,29-30,34H,4-14,17-18,21-24H2,1-3H3,(H-,33,35,37,38)/p+1/t29-,30-/m0/s1
• InChIKey: SRJPZMCDDXURNH-KYJUHHDHSA-O
• XLogP: 6.25
• TPSA: 73.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.80
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]-1,1-dimethylpyrrolidin-1-ium-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]-1,1-dimethylpyrrolidin-1-ium-2-carboxamide (CID 25198835) is (2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]-1,1-dimethylpyrrolidin-1-ium-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]-1,1-dimethylpyrrolidin-1-ium-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]-1,1-dimethylpyrrolidin-1-ium-2-carboxamide is CCCCCCCCCCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCC[N+]1(C)C.

What is the InChIKey of (2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]-1,1-dimethylpyrrolidin-1-ium-2-carboxamide?

The InChIKey is SRJPZMCDDXURNH-KYJUHHDHSA-O. The full InChI is InChI=1S/C32H52N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-17-22-33-31(37)29(35-32(38)30-21-18-23-36(30,2)3)24-26-25-34-28-20-16-15-19-27(26)28/h15-16,19-20,25,29-30,34H,4-14,17-18,21-24H2,1-3H3,(H-,33,35,37,38)/p+1/t29-,30-/m0/s1.

What are the key properties of (2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]-1,1-dimethylpyrrolidin-1-ium-2-carboxamide?

(2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]-1,1-dimethylpyrrolidin-1-ium-2-carboxamide has a molecular weight of 525.80 g/mol, XLogP of 6.25, 18 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]-1,1-dimethylpyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 25198835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).