(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid

C31H35N5O7S — CID 22901170

About (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid

(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid (PubChem CID 22901170) has the molecular formula C31H35N5O7S and a molecular weight of 621.72 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
• PubChem CID: 22901170
• Molecular Formula: C31H35N5O7S
• Molecular Weight: 621.72 g/mol
• Exact Mass: 621.23
• IUPAC Name: (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
• SMILES: Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(OC(=O)N3CCN(c4ccccn4)CC3)cc2)C(=O)O)cc1
• InChI: InChI=1S/C31H35N5O7S/c1-22-7-13-25(14-8-22)44(41,42)36-16-4-5-27(36)29(37)33-26(30(38)39)21-23-9-11-24(12-10-23)43-31(40)35-19-17-34(18-20-35)28-6-2-3-15-32-28/h2-3,6-15,26-27H,4-5,16-21H2,1H3,(H,33,37)(H,38,39)/t26-,27-/m0/s1
• InChIKey: UDAMEVFPKZGLKX-SVBPBHIXSA-N
• XLogP: 2.68
• TPSA: 149.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.72
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid (CID 22901170) is (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(OC(=O)N3CCN(c4ccccn4)CC3)cc2)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid?

The InChIKey is UDAMEVFPKZGLKX-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H35N5O7S/c1-22-7-13-25(14-8-22)44(41,42)36-16-4-5-27(36)29(37)33-26(30(38)39)21-23-9-11-24(12-10-23)43-31(40)35-19-17-34(18-20-35)28-6-2-3-15-32-28/h2-3,6-15,26-27H,4-5,16-21H2,1H3,(H,33,37)(H,38,39)/t26-,27-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid?

(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid has a molecular weight of 621.72 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid is sourced from PubChem (CID 22901170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).