(4S)-4-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-2-methylpyrrolidin-1-ium-1-carboxamide

C23H32ClN6O3+ — CID 90701296

About (4S)-4-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-2-methylpyrrolidin-1-ium-1-carboxamide

(4S)-4-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-2-methylpyrrolidin-1-ium-1-carboxamide (PubChem CID 90701296) has the molecular formula C23H32ClN6O3+ and a molecular weight of 476.00 g/mol. Its IUPAC name is (4S)-4-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-2-methylpyrrolidin-1-ium-1-carboxamide.

Molecular Properties

• Compound Name: (4S)-4-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-2-methylpyrrolidin-1-ium-1-carboxamide
• PubChem CID: 90701296
• Molecular Formula: C23H32ClN6O3+
• Molecular Weight: 476.00 g/mol
• Exact Mass: 475.22
• IUPAC Name: (4S)-4-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-2-methylpyrrolidin-1-ium-1-carboxamide
• SMILES: CC1C[C@H](N)C[N+]1(C(=O)NCc1cc(Cl)ccc1-n1cncn1)C(=O)[C@H](O)C1CCCCC1
• InChI: InChI=1S/C23H31ClN6O3/c1-15-9-19(25)12-30(15,22(32)21(31)16-5-3-2-4-6-16)23(33)27-11-17-10-18(24)7-8-20(17)29-14-26-13-28-29/h7-8,10,13-16,19,21,31H,2-6,9,11-12,25H2,1H3/p+1/t15?,19-,21+,30?/m0/s1
• InChIKey: RKZIMRPXGOYBKS-ALUSWDICSA-O
• XLogP: 2.53
• TPSA: 123.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.00
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-2-methylpyrrolidin-1-ium-1-carboxamide?

The IUPAC name of (4S)-4-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-2-methylpyrrolidin-1-ium-1-carboxamide (CID 90701296) is (4S)-4-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-2-methylpyrrolidin-1-ium-1-carboxamide.

What is the SMILES notation for (4S)-4-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-2-methylpyrrolidin-1-ium-1-carboxamide?

The canonical SMILES for (4S)-4-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-2-methylpyrrolidin-1-ium-1-carboxamide is CC1C[C@H](N)C[N+]1(C(=O)NCc1cc(Cl)ccc1-n1cncn1)C(=O)[C@H](O)C1CCCCC1.

What is the InChIKey of (4S)-4-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-2-methylpyrrolidin-1-ium-1-carboxamide?

The InChIKey is RKZIMRPXGOYBKS-ALUSWDICSA-O. The full InChI is InChI=1S/C23H31ClN6O3/c1-15-9-19(25)12-30(15,22(32)21(31)16-5-3-2-4-6-16)23(33)27-11-17-10-18(24)7-8-20(17)29-14-26-13-28-29/h7-8,10,13-16,19,21,31H,2-6,9,11-12,25H2,1H3/p+1/t15?,19-,21+,30?/m0/s1.

What are the key properties of (4S)-4-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-2-methylpyrrolidin-1-ium-1-carboxamide?

(4S)-4-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-2-methylpyrrolidin-1-ium-1-carboxamide has a molecular weight of 476.00 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-2-methylpyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 90701296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).