methyl (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-[4-[(2,5-dimethylpyrrol-1-yl)methyl]piperidin-1-yl]-5-oxopentanoate

C29H38Cl2N4O6S — CID 10240233

About methyl (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-[4-[(2,5-dimethylpyrrol-1-yl)methyl]piperidin-1-yl]-5-oxopentanoate

methyl (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-[4-[(2,5-dimethylpyrrol-1-yl)methyl]piperidin-1-yl]-5-oxopentanoate (PubChem CID 10240233) has the molecular formula C29H38Cl2N4O6S and a molecular weight of 641.62 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-[4-[(2,5-dimethylpyrrol-1-yl)methyl]piperidin-1-yl]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-[4-[(2,5-dimethylpyrrol-1-yl)methyl]piperidin-1-yl]-5-oxopentanoate
• PubChem CID: 10240233
• Molecular Formula: C29H38Cl2N4O6S
• Molecular Weight: 641.62 g/mol
• Exact Mass: 640.19
• IUPAC Name: methyl (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-[4-[(2,5-dimethylpyrrol-1-yl)methyl]piperidin-1-yl]-5-oxopentanoate
• SMILES: COC(=O)[C@H](CCC(=O)N1CCC(Cn2c(C)ccc2C)CC1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C29H38Cl2N4O6S/c1-19-6-7-20(2)34(19)18-21-10-13-33(14-11-21)27(36)9-8-25(29(38)41-3)32-28(37)26-5-4-12-35(26)42(39,40)24-16-22(30)15-23(31)17-24/h6-7,15-17,21,25-26H,4-5,8-14,18H2,1-3H3,(H,32,37)/t25-,26-/m0/s1
• InChIKey: QZXQLMXJSZNTGN-UIOOFZCWSA-N
• XLogP: 3.94
• TPSA: 118.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.62
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-[4-[(2,5-dimethylpyrrol-1-yl)methyl]piperidin-1-yl]-5-oxopentanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-[4-[(2,5-dimethylpyrrol-1-yl)methyl]piperidin-1-yl]-5-oxopentanoate (CID 10240233) is methyl (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-[4-[(2,5-dimethylpyrrol-1-yl)methyl]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-[(2,5-dimethylpyrrol-1-yl)methyl]piperidin-1-yl]-5-oxopentanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-[4-[(2,5-dimethylpyrrol-1-yl)methyl]piperidin-1-yl]-5-oxopentanoate is COC(=O)[C@H](CCC(=O)N1CCC(Cn2c(C)ccc2C)CC1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1.

What is the InChIKey of methyl (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-[4-[(2,5-dimethylpyrrol-1-yl)methyl]piperidin-1-yl]-5-oxopentanoate?

The InChIKey is QZXQLMXJSZNTGN-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H38Cl2N4O6S/c1-19-6-7-20(2)34(19)18-21-10-13-33(14-11-21)27(36)9-8-25(29(38)41-3)32-28(37)26-5-4-12-35(26)42(39,40)24-16-22(30)15-23(31)17-24/h6-7,15-17,21,25-26H,4-5,8-14,18H2,1-3H3,(H,32,37)/t25-,26-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-[4-[(2,5-dimethylpyrrol-1-yl)methyl]piperidin-1-yl]-5-oxopentanoate?

methyl (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-[4-[(2,5-dimethylpyrrol-1-yl)methyl]piperidin-1-yl]-5-oxopentanoate has a molecular weight of 641.62 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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-[(2,5-dimethylpyrrol-1-yl)methyl]piperidin-1-yl]-5-oxopentanoate is sourced from PubChem (CID 10240233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).