tert-butyl (2R)-1-[(3R,5S)-1-(3-cyanophenyl)sulfonyl-5-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]pyrrolidine-2-carboxylate

C38H42Cl2N6O8S — CID 58970841

About tert-butyl (2R)-1-[(3R,5S)-1-(3-cyanophenyl)sulfonyl-5-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]pyrrolidine-2-carboxylate

tert-butyl (2R)-1-[(3R,5S)-1-(3-cyanophenyl)sulfonyl-5-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]pyrrolidine-2-carboxylate (PubChem CID 58970841) has the molecular formula C38H42Cl2N6O8S and a molecular weight of 813.76 g/mol. Its IUPAC name is tert-butyl (2R)-1-[(3R,5S)-1-(3-cyanophenyl)sulfonyl-5-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-1-[(3R,5S)-1-(3-cyanophenyl)sulfonyl-5-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]pyrrolidine-2-carboxylate
• PubChem CID: 58970841
• Molecular Formula: C38H42Cl2N6O8S
• Molecular Weight: 813.76 g/mol
• Exact Mass: 812.22
• IUPAC Name: tert-butyl (2R)-1-[(3R,5S)-1-(3-cyanophenyl)sulfonyl-5-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]pyrrolidine-2-carboxylate
• SMILES: CCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@@H](N2CCC[C@@H]2C(=O)OC(C)(C)C)CN1S(=O)(=O)c1cccc(C#N)c1
• InChI: InChI=1S/C38H42Cl2N6O8S/c1-5-53-36(49)30(17-23-11-13-25(14-12-23)43-35(48)33-28(39)20-42-21-29(33)40)44-34(47)32-18-26(45-15-7-10-31(45)37(50)54-38(2,3)4)22-46(32)55(51,52)27-9-6-8-24(16-27)19-41/h6,8-9,11-14,16,20-21,26,30-32H,5,7,10,15,17-18,22H2,1-4H3,(H,43,48)(H,44,47)/t26-,30+,31-,32+/m1/s1
• InChIKey: WCSDSAUWGVWJPP-CAMLLFQISA-N
• XLogP: 4.74
• TPSA: 188.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.76
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-[(3R,5S)-1-(3-cyanophenyl)sulfonyl-5-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]pyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl (2R)-1-[(3R,5S)-1-(3-cyanophenyl)sulfonyl-5-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]pyrrolidine-2-carboxylate (CID 58970841) is tert-butyl (2R)-1-[(3R,5S)-1-(3-cyanophenyl)sulfonyl-5-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]pyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl (2R)-1-[(3R,5S)-1-(3-cyanophenyl)sulfonyl-5-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]pyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl (2R)-1-[(3R,5S)-1-(3-cyanophenyl)sulfonyl-5-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]pyrrolidine-2-carboxylate is CCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@@H](N2CCC[C@@H]2C(=O)OC(C)(C)C)CN1S(=O)(=O)c1cccc(C#N)c1.

What is the InChIKey of tert-butyl (2R)-1-[(3R,5S)-1-(3-cyanophenyl)sulfonyl-5-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]pyrrolidine-2-carboxylate?

The InChIKey is WCSDSAUWGVWJPP-CAMLLFQISA-N. The full InChI is InChI=1S/C38H42Cl2N6O8S/c1-5-53-36(49)30(17-23-11-13-25(14-12-23)43-35(48)33-28(39)20-42-21-29(33)40)44-34(47)32-18-26(45-15-7-10-31(45)37(50)54-38(2,3)4)22-46(32)55(51,52)27-9-6-8-24(16-27)19-41/h6,8-9,11-14,16,20-21,26,30-32H,5,7,10,15,17-18,22H2,1-4H3,(H,43,48)(H,44,47)/t26-,30+,31-,32+/m1/s1.

What are the key properties of tert-butyl (2R)-1-[(3R,5S)-1-(3-cyanophenyl)sulfonyl-5-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]pyrrolidine-2-carboxylate?

tert-butyl (2R)-1-[(3R,5S)-1-(3-cyanophenyl)sulfonyl-5-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]pyrrolidine-2-carboxylate has a molecular weight of 813.76 g/mol, XLogP of 4.74, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-1-[(3R,5S)-1-(3-cyanophenyl)sulfonyl-5-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58970841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).