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

C27H32N4O8S — CID 22901146

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

(2S)-2-[(4-methylphenyl)sulfonyl-[(2S)-4-oxopyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid (PubChem CID 22901146) has the molecular formula C27H32N4O8S and a molecular weight of 572.64 g/mol. Its IUPAC name is (2S)-2-[(4-methylphenyl)sulfonyl-[(2S)-4-oxopyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(4-methylphenyl)sulfonyl-[(2S)-4-oxopyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
• PubChem CID: 22901146
• Molecular Formula: C27H32N4O8S
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.19
• IUPAC Name: (2S)-2-[(4-methylphenyl)sulfonyl-[(2S)-4-oxopyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
• SMILES: Cc1ccc(S(=O)(=O)N(C(=O)[C@@H]2CC(=O)CN2)[C@@H](Cc2ccc(OC(=O)N3CCN(C)CC3)cc2)C(=O)O)cc1
• InChI: InChI=1S/C27H32N4O8S/c1-18-3-9-22(10-4-18)40(37,38)31(25(33)23-16-20(32)17-28-23)24(26(34)35)15-19-5-7-21(8-6-19)39-27(36)30-13-11-29(2)12-14-30/h3-10,23-24,28H,11-17H2,1-2H3,(H,34,35)/t23-,24-/m0/s1
• InChIKey: JDIISCWJTTVXRX-ZEQRLZLVSA-N
• XLogP: 0.89
• TPSA: 153.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(4-methylphenyl)sulfonyl-[(2S)-4-oxopyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid (CID 22901146) is (2S)-2-[(4-methylphenyl)sulfonyl-[(2S)-4-oxopyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid.

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

The canonical SMILES for (2S)-2-[(4-methylphenyl)sulfonyl-[(2S)-4-oxopyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid is Cc1ccc(S(=O)(=O)N(C(=O)[C@@H]2CC(=O)CN2)[C@@H](Cc2ccc(OC(=O)N3CCN(C)CC3)cc2)C(=O)O)cc1.

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

The InChIKey is JDIISCWJTTVXRX-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H32N4O8S/c1-18-3-9-22(10-4-18)40(37,38)31(25(33)23-16-20(32)17-28-23)24(26(34)35)15-19-5-7-21(8-6-19)39-27(36)30-13-11-29(2)12-14-30/h3-10,23-24,28H,11-17H2,1-2H3,(H,34,35)/t23-,24-/m0/s1.

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

(2S)-2-[(4-methylphenyl)sulfonyl-[(2S)-4-oxopyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid has a molecular weight of 572.64 g/mol, XLogP of 0.89, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-methylphenyl)sulfonyl-[(2S)-4-oxopyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid is sourced from PubChem (CID 22901146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).