(2S,3S,4S,5S)-1-(benzenesulfonyl)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid

C33H42N2O5S — CID 140858613

About (2S,3S,4S,5S)-1-(benzenesulfonyl)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-1-(benzenesulfonyl)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140858613) has the molecular formula C33H42N2O5S and a molecular weight of 578.78 g/mol. Its IUPAC name is (2S,3S,4S,5S)-1-(benzenesulfonyl)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5S)-1-(benzenesulfonyl)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
• PubChem CID: 140858613
• Molecular Formula: C33H42N2O5S
• Molecular Weight: 578.78 g/mol
• Exact Mass: 578.28
• IUPAC Name: (2S,3S,4S,5S)-1-(benzenesulfonyl)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
• SMILES: COc1ccc(C(C)(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(S(=O)(=O)c2ccccc2)[C@H]1c1ccccc1
• InChI: InChI=1S/C33H42N2O5S/c1-32(2,3)24-18-19-26(40-7)23(20-24)21-34-28-27(33(4,5)6)30(31(36)37)35(29(28)22-14-10-8-11-15-22)41(38,39)25-16-12-9-13-17-25/h8-20,27-30,34H,21H2,1-7H3,(H,36,37)/t27-,28-,29-,30-/m0/s1
• InChIKey: WSIDPDDESKUWJA-KRCBVYEFSA-N
• XLogP: 6.01
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.78
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-1-(benzenesulfonyl)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5S)-1-(benzenesulfonyl)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid (CID 140858613) is (2S,3S,4S,5S)-1-(benzenesulfonyl)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5S)-1-(benzenesulfonyl)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5S)-1-(benzenesulfonyl)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid is COc1ccc(C(C)(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(S(=O)(=O)c2ccccc2)[C@H]1c1ccccc1.

What is the InChIKey of (2S,3S,4S,5S)-1-(benzenesulfonyl)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid?

The InChIKey is WSIDPDDESKUWJA-KRCBVYEFSA-N. The full InChI is InChI=1S/C33H42N2O5S/c1-32(2,3)24-18-19-26(40-7)23(20-24)21-34-28-27(33(4,5)6)30(31(36)37)35(29(28)22-14-10-8-11-15-22)41(38,39)25-16-12-9-13-17-25/h8-20,27-30,34H,21H2,1-7H3,(H,36,37)/t27-,28-,29-,30-/m0/s1.

What are the key properties of (2S,3S,4S,5S)-1-(benzenesulfonyl)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid?

(2S,3S,4S,5S)-1-(benzenesulfonyl)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 578.78 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S)-1-(benzenesulfonyl)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).