(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(4-methylsulfonylphenyl)-4-morpholin-4-ylpyrrolidine-2-carboxamide

C26H28ClN7O5S — CID 90023496

About (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(4-methylsulfonylphenyl)-4-morpholin-4-ylpyrrolidine-2-carboxamide

(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(4-methylsulfonylphenyl)-4-morpholin-4-ylpyrrolidine-2-carboxamide (PubChem CID 90023496) has the molecular formula C26H28ClN7O5S and a molecular weight of 586.07 g/mol. Its IUPAC name is (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(4-methylsulfonylphenyl)-4-morpholin-4-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(4-methylsulfonylphenyl)-4-morpholin-4-ylpyrrolidine-2-carboxamide
• PubChem CID: 90023496
• Molecular Formula: C26H28ClN7O5S
• Molecular Weight: 586.07 g/mol
• Exact Mass: 585.16
• IUPAC Name: (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(4-methylsulfonylphenyl)-4-morpholin-4-ylpyrrolidine-2-carboxamide
• SMILES: CS(=O)(=O)c1ccc(NC(=O)[C@@H]2C[C@H](N3CCOCC3)CN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
• InChI: InChI=1S/C26H28ClN7O5S/c1-40(37,38)22-6-4-20(5-7-22)29-26(36)24-15-21(32-10-12-39-13-11-32)16-33(24)25(35)9-2-18-14-19(27)3-8-23(18)34-17-28-30-31-34/h2-9,14,17,21,24H,10-13,15-16H2,1H3,(H,29,36)/b9-2+/t21-,24-/m0/s1
• InChIKey: HOZGZYGJQHIPQC-HQWHMXMESA-N
• XLogP: 1.67
• TPSA: 139.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.07
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(4-methylsulfonylphenyl)-4-morpholin-4-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(4-methylsulfonylphenyl)-4-morpholin-4-ylpyrrolidine-2-carboxamide (CID 90023496) is (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(4-methylsulfonylphenyl)-4-morpholin-4-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(4-methylsulfonylphenyl)-4-morpholin-4-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(4-methylsulfonylphenyl)-4-morpholin-4-ylpyrrolidine-2-carboxamide is CS(=O)(=O)c1ccc(NC(=O)[C@@H]2C[C@H](N3CCOCC3)CN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.

What is the InChIKey of (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(4-methylsulfonylphenyl)-4-morpholin-4-ylpyrrolidine-2-carboxamide?

The InChIKey is HOZGZYGJQHIPQC-HQWHMXMESA-N. The full InChI is InChI=1S/C26H28ClN7O5S/c1-40(37,38)22-6-4-20(5-7-22)29-26(36)24-15-21(32-10-12-39-13-11-32)16-33(24)25(35)9-2-18-14-19(27)3-8-23(18)34-17-28-30-31-34/h2-9,14,17,21,24H,10-13,15-16H2,1H3,(H,29,36)/b9-2+/t21-,24-/m0/s1.

What are the key properties of (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(4-methylsulfonylphenyl)-4-morpholin-4-ylpyrrolidine-2-carboxamide?

(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(4-methylsulfonylphenyl)-4-morpholin-4-ylpyrrolidine-2-carboxamide has a molecular weight of 586.07 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(4-methylsulfonylphenyl)-4-morpholin-4-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 90023496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).