(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-(piperidin-1-ylmethyl)piperidin-1-yl]pentanoic acid

C27H38Cl2N4O6S — CID 10129264

About (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-(piperidin-1-ylmethyl)piperidin-1-yl]pentanoic acid

(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-(piperidin-1-ylmethyl)piperidin-1-yl]pentanoic acid (PubChem CID 10129264) has the molecular formula C27H38Cl2N4O6S and a molecular weight of 617.60 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-(piperidin-1-ylmethyl)piperidin-1-yl]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-(piperidin-1-ylmethyl)piperidin-1-yl]pentanoic acid
• PubChem CID: 10129264
• Molecular Formula: C27H38Cl2N4O6S
• Molecular Weight: 617.60 g/mol
• Exact Mass: 616.19
• IUPAC Name: (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-(piperidin-1-ylmethyl)piperidin-1-yl]pentanoic acid
• SMILES: O=C(O)[C@H](CCC(=O)N1CCC(CN2CCCCC2)CC1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C27H38Cl2N4O6S/c28-20-15-21(29)17-22(16-20)40(38,39)33-12-4-5-24(33)26(35)30-23(27(36)37)6-7-25(34)32-13-8-19(9-14-32)18-31-10-2-1-3-11-31/h15-17,19,23-24H,1-14,18H2,(H,30,35)(H,36,37)/t23-,24-/m0/s1
• InChIKey: ONMQWTQTUUSPTI-ZEQRLZLVSA-N
• XLogP: 3.22
• TPSA: 127.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.60
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-(piperidin-1-ylmethyl)piperidin-1-yl]pentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-(piperidin-1-ylmethyl)piperidin-1-yl]pentanoic acid (CID 10129264) is (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-(piperidin-1-ylmethyl)piperidin-1-yl]pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-(piperidin-1-ylmethyl)piperidin-1-yl]pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-(piperidin-1-ylmethyl)piperidin-1-yl]pentanoic acid is O=C(O)[C@H](CCC(=O)N1CCC(CN2CCCCC2)CC1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1.

What is the InChIKey of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-(piperidin-1-ylmethyl)piperidin-1-yl]pentanoic acid?

The InChIKey is ONMQWTQTUUSPTI-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H38Cl2N4O6S/c28-20-15-21(29)17-22(16-20)40(38,39)33-12-4-5-24(33)26(35)30-23(27(36)37)6-7-25(34)32-13-8-19(9-14-32)18-31-10-2-1-3-11-31/h15-17,19,23-24H,1-14,18H2,(H,30,35)(H,36,37)/t23-,24-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-(piperidin-1-ylmethyl)piperidin-1-yl]pentanoic acid?

(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-(piperidin-1-ylmethyl)piperidin-1-yl]pentanoic acid has a molecular weight of 617.60 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-(piperidin-1-ylmethyl)piperidin-1-yl]pentanoic acid is sourced from PubChem (CID 10129264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).