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

C32H36N4O7S — CID 10077612

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

(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-phenylpiperazine-1-carbonyl)oxyphenyl]propanoic acid (PubChem CID 10077612) has the molecular formula C32H36N4O7S and a molecular weight of 620.73 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-phenylpiperazine-1-carbonyl)oxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-phenylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
• PubChem CID: 10077612
• Molecular Formula: C32H36N4O7S
• Molecular Weight: 620.73 g/mol
• Exact Mass: 620.23
• IUPAC Name: (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-phenylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
• SMILES: Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(OC(=O)N3CCN(c4ccccc4)CC3)cc2)C(=O)O)cc1
• InChI: InChI=1S/C32H36N4O7S/c1-23-9-15-27(16-10-23)44(41,42)36-17-5-8-29(36)30(37)33-28(31(38)39)22-24-11-13-26(14-12-24)43-32(40)35-20-18-34(19-21-35)25-6-3-2-4-7-25/h2-4,6-7,9-16,28-29H,5,8,17-22H2,1H3,(H,33,37)(H,38,39)/t28-,29-/m0/s1
• InChIKey: YGOHIJJNYYRNIR-VMPREFPWSA-N
• XLogP: 3.28
• TPSA: 136.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.73
LogP ≤ 5	3.28
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]-3-[4-(4-phenylpiperazine-1-carbonyl)oxyphenyl]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-phenylpiperazine-1-carbonyl)oxyphenyl]propanoic acid (CID 10077612) is (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-phenylpiperazine-1-carbonyl)oxyphenyl]propanoic acid.

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

The canonical SMILES for (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-phenylpiperazine-1-carbonyl)oxyphenyl]propanoic acid is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(OC(=O)N3CCN(c4ccccc4)CC3)cc2)C(=O)O)cc1.

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

The InChIKey is YGOHIJJNYYRNIR-VMPREFPWSA-N. The full InChI is InChI=1S/C32H36N4O7S/c1-23-9-15-27(16-10-23)44(41,42)36-17-5-8-29(36)30(37)33-28(31(38)39)22-24-11-13-26(14-12-24)43-32(40)35-20-18-34(19-21-35)25-6-3-2-4-7-25/h2-4,6-7,9-16,28-29H,5,8,17-22H2,1H3,(H,33,37)(H,38,39)/t28-,29-/m0/s1.

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

(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-phenylpiperazine-1-carbonyl)oxyphenyl]propanoic acid has a molecular weight of 620.73 g/mol, XLogP of 3.28, 9 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]-3-[4-(4-phenylpiperazine-1-carbonyl)oxyphenyl]propanoic acid is sourced from PubChem (CID 10077612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).