methyl (2S)-5-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoate

C31H40N6O6S — CID 10175466

About methyl (2S)-5-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoate

methyl (2S)-5-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoate (PubChem CID 10175466) has the molecular formula C31H40N6O6S and a molecular weight of 624.76 g/mol. Its IUPAC name is methyl (2S)-5-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl (2S)-5-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoate
• PubChem CID: 10175466
• Molecular Formula: C31H40N6O6S
• Molecular Weight: 624.76 g/mol
• Exact Mass: 624.27
• IUPAC Name: methyl (2S)-5-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoate
• SMILES: COC(=O)[C@H](CCC(=O)N1CCC(Cn2c(C)nc3cnccc32)CC1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C31H40N6O6S/c1-21-6-8-24(9-7-21)44(41,42)37-16-4-5-28(37)30(39)34-25(31(40)43-3)10-11-29(38)35-17-13-23(14-18-35)20-36-22(2)33-26-19-32-15-12-27(26)36/h6-9,12,15,19,23,25,28H,4-5,10-11,13-14,16-18,20H2,1-3H3,(H,34,39)/t25-,28-/m0/s1
• InChIKey: NRHOYZRURNMPDZ-LSYYVWMOSA-N
• XLogP: 2.58
• TPSA: 143.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.76
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoate?

The IUPAC name of methyl (2S)-5-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoate (CID 10175466) is methyl (2S)-5-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoate.

What is the SMILES notation for methyl (2S)-5-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoate?

The canonical SMILES for methyl (2S)-5-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoate is COC(=O)[C@H](CCC(=O)N1CCC(Cn2c(C)nc3cnccc32)CC1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of methyl (2S)-5-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoate?

The InChIKey is NRHOYZRURNMPDZ-LSYYVWMOSA-N. The full InChI is InChI=1S/C31H40N6O6S/c1-21-6-8-24(9-7-21)44(41,42)37-16-4-5-28(37)30(39)34-25(31(40)43-3)10-11-29(38)35-17-13-23(14-18-35)20-36-22(2)33-26-19-32-15-12-27(26)36/h6-9,12,15,19,23,25,28H,4-5,10-11,13-14,16-18,20H2,1-3H3,(H,34,39)/t25-,28-/m0/s1.

What are the key properties of methyl (2S)-5-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoate?

methyl (2S)-5-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoate has a molecular weight of 624.76 g/mol, XLogP of 2.58, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-5-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoate is sourced from PubChem (CID 10175466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).