methyl (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-oxopentanoate

C34H44Cl2N6O6S — CID 10240450

About methyl (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-oxopentanoate

methyl (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-oxopentanoate (PubChem CID 10240450) has the molecular formula C34H44Cl2N6O6S and a molecular weight of 735.74 g/mol. Its IUPAC name is methyl (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-oxopentanoate.

Molecular Properties

• Compound Name: methyl (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-oxopentanoate
• PubChem CID: 10240450
• Molecular Formula: C34H44Cl2N6O6S
• Molecular Weight: 735.74 g/mol
• Exact Mass: 734.24
• IUPAC Name: methyl (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-oxopentanoate
• 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)OC)CC1
• InChI: InChI=1S/C34H44Cl2N6O6S/c1-5-29-39-31-21(2)17-22(3)37-32(31)41(29)16-12-23-10-14-40(15-11-23)30(43)9-8-27(34(45)48-4)38-33(44)28-7-6-13-42(28)49(46,47)26-19-24(35)18-25(36)20-26/h17-20,23,27-28H,5-16H2,1-4H3,(H,38,44)/t27-,28-/m0/s1
• InChIKey: FYLLWNOCSZWAKH-NSOVKSMOSA-N
• XLogP: 4.84
• TPSA: 143.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	735.74
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (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-oxopentanoate?

The IUPAC name of methyl (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-oxopentanoate (CID 10240450) is methyl (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-oxopentanoate.

What is the SMILES notation for methyl (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-oxopentanoate?

The canonical SMILES for methyl (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-oxopentanoate 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)OC)CC1.

What is the InChIKey of methyl (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-oxopentanoate?

The InChIKey is FYLLWNOCSZWAKH-NSOVKSMOSA-N. The full InChI is InChI=1S/C34H44Cl2N6O6S/c1-5-29-39-31-21(2)17-22(3)37-32(31)41(29)16-12-23-10-14-40(15-11-23)30(43)9-8-27(34(45)48-4)38-33(44)28-7-6-13-42(28)49(46,47)26-19-24(35)18-25(36)20-26/h17-20,23,27-28H,5-16H2,1-4H3,(H,38,44)/t27-,28-/m0/s1.

What are the key properties of methyl (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-oxopentanoate?

methyl (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-oxopentanoate has a molecular weight of 735.74 g/mol, XLogP of 4.84, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (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-oxopentanoate is sourced from PubChem (CID 10240450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).