6-[[(2R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxylic acid

C33H36Cl2N2O7S — CID 130442704

About 6-[[(2R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxylic acid

6-[[(2R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxylic acid (PubChem CID 130442704) has the molecular formula C33H36Cl2N2O7S and a molecular weight of 675.63 g/mol. Its IUPAC name is 6-[[(2R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[(2R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxylic acid
• PubChem CID: 130442704
• Molecular Formula: C33H36Cl2N2O7S
• Molecular Weight: 675.63 g/mol
• Exact Mass: 674.16
• IUPAC Name: 6-[[(2R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxylic acid
• SMILES: CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ccc(C(=O)O)c[n+]2[O-])O[C@H](c2cccc(Cl)c2)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C33H36Cl2N2O7S/c1-32(2,3)45(42,43)19-27(20-8-9-20)37-28(21-10-13-24(34)14-11-21)29(22-6-5-7-25(35)16-22)44-33(4,31(37)40)17-26-15-12-23(30(38)39)18-36(26)41/h5-7,10-16,18,20,27-29H,8-9,17,19H2,1-4H3,(H,38,39)/t27-,28?,29-,33-/m1/s1
• InChIKey: UFMQNHQVIXKCIT-VRNGRMMKSA-N
• XLogP: 5.96
• TPSA: 127.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.63
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(2R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxylic acid?

The IUPAC name of 6-[[(2R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxylic acid (CID 130442704) is 6-[[(2R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxylic acid.

What is the SMILES notation for 6-[[(2R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxylic acid?

The canonical SMILES for 6-[[(2R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxylic acid is CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ccc(C(=O)O)c[n+]2[O-])O[C@H](c2cccc(Cl)c2)C1c1ccc(Cl)cc1.

What is the InChIKey of 6-[[(2R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxylic acid?

The InChIKey is UFMQNHQVIXKCIT-VRNGRMMKSA-N. The full InChI is InChI=1S/C33H36Cl2N2O7S/c1-32(2,3)45(42,43)19-27(20-8-9-20)37-28(21-10-13-24(34)14-11-21)29(22-6-5-7-25(35)16-22)44-33(4,31(37)40)17-26-15-12-23(30(38)39)18-36(26)41/h5-7,10-16,18,20,27-29H,8-9,17,19H2,1-4H3,(H,38,39)/t27-,28?,29-,33-/m1/s1.

What are the key properties of 6-[[(2R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxylic acid?

6-[[(2R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxylic acid has a molecular weight of 675.63 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(2R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 130442704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).