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

C28H36N4O7S — CID 139892533

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

(2S)-2-[[(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid (PubChem CID 139892533) has the molecular formula C28H36N4O7S and a molecular weight of 572.68 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
• PubChem CID: 139892533
• Molecular Formula: C28H36N4O7S
• Molecular Weight: 572.68 g/mol
• Exact Mass: 572.23
• IUPAC Name: (2S)-2-[[(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
• SMILES: Cc1ccc(S(=O)(=O)N2CCC[C@@]2(C)C(=O)N[C@@H](Cc2ccc(OC(=O)N3CCN(C)CC3)cc2)C(=O)O)cc1
• InChI: InChI=1S/C28H36N4O7S/c1-20-5-11-23(12-6-20)40(37,38)32-14-4-13-28(32,2)26(35)29-24(25(33)34)19-21-7-9-22(10-8-21)39-27(36)31-17-15-30(3)16-18-31/h5-12,24H,4,13-19H2,1-3H3,(H,29,35)(H,33,34)/t24-,28-/m0/s1
• InChIKey: PKDOLAZYDRHQAA-CUBQBAPOSA-N
• XLogP: 2.10
• TPSA: 136.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.68
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid (CID 139892533) is (2S)-2-[[(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid.

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

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

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

The InChIKey is PKDOLAZYDRHQAA-CUBQBAPOSA-N. The full InChI is InChI=1S/C28H36N4O7S/c1-20-5-11-23(12-6-20)40(37,38)32-14-4-13-28(32,2)26(35)29-24(25(33)34)19-21-7-9-22(10-8-21)39-27(36)31-17-15-30(3)16-18-31/h5-12,24H,4,13-19H2,1-3H3,(H,29,35)(H,33,34)/t24-,28-/m0/s1.

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

(2S)-2-[[(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid has a molecular weight of 572.68 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid is sourced from PubChem (CID 139892533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).