(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]-5-oxopentanoic acid

C33H42Cl2N6O6S — CID 10129530

About (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]-5-oxopentanoic acid

(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]-5-oxopentanoic acid (PubChem CID 10129530) has the molecular formula C33H42Cl2N6O6S and a molecular weight of 721.71 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]-5-oxopentanoic acid
• PubChem CID: 10129530
• Molecular Formula: C33H42Cl2N6O6S
• Molecular Weight: 721.71 g/mol
• Exact Mass: 720.23
• IUPAC Name: (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]-5-oxopentanoic acid
• SMILES: CCc1nc2c(C)cc(C)nc2n1CCC1CCN(C(=O)CC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)CC1
• InChI: InChI=1S/C33H42Cl2N6O6S/c1-4-28-38-30-20(2)16-21(3)36-31(30)40(28)15-11-22-9-13-39(14-10-22)29(42)8-7-26(33(44)45)37-32(43)27-6-5-12-41(27)48(46,47)25-18-23(34)17-24(35)19-25/h16-19,22,26-27H,4-15H2,1-3H3,(H,37,43)(H,44,45)/t26-,27-/m0/s1
• InChIKey: LZVAMSRTSLURMT-SVBPBHIXSA-N
• XLogP: 4.75
• TPSA: 154.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	721.71
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]-5-oxopentanoic acid (CID 10129530) is (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]-5-oxopentanoic acid is CCc1nc2c(C)cc(C)nc2n1CCC1CCN(C(=O)CC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)CC1.

What is the InChIKey of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]-5-oxopentanoic acid?

The InChIKey is LZVAMSRTSLURMT-SVBPBHIXSA-N. The full InChI is InChI=1S/C33H42Cl2N6O6S/c1-4-28-38-30-20(2)16-21(3)36-31(30)40(28)15-11-22-9-13-39(14-10-22)29(42)8-7-26(33(44)45)37-32(43)27-6-5-12-41(27)48(46,47)25-18-23(34)17-24(35)19-25/h16-19,22,26-27H,4-15H2,1-3H3,(H,37,43)(H,44,45)/t26-,27-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]-5-oxopentanoic acid?

(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]-5-oxopentanoic acid has a molecular weight of 721.71 g/mol, XLogP of 4.75, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-[4-[2-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)ethyl]piperidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 10129530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).