(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]pentanoic acid

C32H39N5O6S — CID 10312375

About (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]pentanoic acid

(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]pentanoic acid (PubChem CID 10312375) has the molecular formula C32H39N5O6S and a molecular weight of 621.76 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]pentanoic acid
• PubChem CID: 10312375
• Molecular Formula: C32H39N5O6S
• Molecular Weight: 621.76 g/mol
• Exact Mass: 621.26
• IUPAC Name: (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]pentanoic acid
• SMILES: Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)N2CCC(Cn3ccnc3-c3ccccc3)CC2)C(=O)O)cc1
• InChI: InChI=1S/C32H39N5O6S/c1-23-9-11-26(12-10-23)44(42,43)37-18-5-8-28(37)31(39)34-27(32(40)41)13-14-29(38)35-19-15-24(16-20-35)22-36-21-17-33-30(36)25-6-3-2-4-7-25/h2-4,6-7,9-12,17,21,24,27-28H,5,8,13-16,18-20,22H2,1H3,(H,34,39)(H,40,41)/t27-,28-/m0/s1
• InChIKey: OYAOQKVZBOLCFE-NSOVKSMOSA-N
• XLogP: 3.30
• TPSA: 141.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.76
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]pentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]pentanoic acid (CID 10312375) is (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]pentanoic acid is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)N2CCC(Cn3ccnc3-c3ccccc3)CC2)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]pentanoic acid?

The InChIKey is OYAOQKVZBOLCFE-NSOVKSMOSA-N. The full InChI is InChI=1S/C32H39N5O6S/c1-23-9-11-26(12-10-23)44(42,43)37-18-5-8-28(37)31(39)34-27(32(40)41)13-14-29(38)35-19-15-24(16-20-35)22-36-21-17-33-30(36)25-6-3-2-4-7-25/h2-4,6-7,9-12,17,21,24,27-28H,5,8,13-16,18-20,22H2,1H3,(H,34,39)(H,40,41)/t27-,28-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]pentanoic acid?

(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]pentanoic acid has a molecular weight of 621.76 g/mol, XLogP of 3.30, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxo-5-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]pentanoic acid is sourced from PubChem (CID 10312375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).