[4-[(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate

C34H41N5O7S — CID 22901171

About [4-[(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate

[4-[(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate (PubChem CID 22901171) has the molecular formula C34H41N5O7S and a molecular weight of 663.80 g/mol. Its IUPAC name is [4-[(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate
• PubChem CID: 22901171
• Molecular Formula: C34H41N5O7S
• Molecular Weight: 663.80 g/mol
• Exact Mass: 663.27
• IUPAC Name: [4-[(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(OC(=O)N3CCN(c4ccccn4)CC3)cc2)C(=O)OC(C)C)cc1
• InChI: InChI=1S/C34H41N5O7S/c1-24(2)45-33(41)29(36-32(40)30-7-6-18-39(30)47(43,44)28-15-9-25(3)10-16-28)23-26-11-13-27(14-12-26)46-34(42)38-21-19-37(20-22-38)31-8-4-5-17-35-31/h4-5,8-17,24,29-30H,6-7,18-23H2,1-3H3,(H,36,40)/t29-,30-/m0/s1
• InChIKey: AYEXTFNDDBLZKN-KYJUHHDHSA-N
• XLogP: 3.54
• TPSA: 138.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.80
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate?

The IUPAC name of [4-[(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate (CID 22901171) is [4-[(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate.

What is the SMILES notation for [4-[(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate?

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

What is the InChIKey of [4-[(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate?

The InChIKey is AYEXTFNDDBLZKN-KYJUHHDHSA-N. The full InChI is InChI=1S/C34H41N5O7S/c1-24(2)45-33(41)29(36-32(40)30-7-6-18-39(30)47(43,44)28-15-9-25(3)10-16-28)23-26-11-13-27(14-12-26)46-34(42)38-21-19-37(20-22-38)31-8-4-5-17-35-31/h4-5,8-17,24,29-30H,6-7,18-23H2,1-3H3,(H,36,40)/t29-,30-/m0/s1.

What are the key properties of [4-[(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate?

[4-[(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate has a molecular weight of 663.80 g/mol, XLogP of 3.54, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 22901171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).