benzyl 4-[[6-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]piperazine-1-carboxylate

C26H33N5O7S — CID 171775303

About benzyl 4-[[6-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]piperazine-1-carboxylate

benzyl 4-[[6-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]piperazine-1-carboxylate (PubChem CID 171775303) has the molecular formula C26H33N5O7S and a molecular weight of 559.65 g/mol. Its IUPAC name is benzyl 4-[[6-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[[6-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]piperazine-1-carboxylate
• PubChem CID: 171775303
• Molecular Formula: C26H33N5O7S
• Molecular Weight: 559.65 g/mol
• Exact Mass: 559.21
• IUPAC Name: benzyl 4-[[6-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCN(C(=O)OCc4ccccc4)CC3)cn2)C1
• InChI: InChI=1S/C26H33N5O7S/c1-26(2,3)38-24(33)28-20-15-23(32)31(17-20)22-10-9-21(16-27-22)39(35,36)30-13-11-29(12-14-30)25(34)37-18-19-7-5-4-6-8-19/h4-10,16,20H,11-15,17-18H2,1-3H3,(H,28,33)/t20-/m1/s1
• InChIKey: LRDRMXJOBYBPAO-HXUWFJFHSA-N
• XLogP: 2.35
• TPSA: 138.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.65
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[6-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]piperazine-1-carboxylate?

The IUPAC name of benzyl 4-[[6-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]piperazine-1-carboxylate (CID 171775303) is benzyl 4-[[6-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 4-[[6-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 4-[[6-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCN(C(=O)OCc4ccccc4)CC3)cn2)C1.

What is the InChIKey of benzyl 4-[[6-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]piperazine-1-carboxylate?

The InChIKey is LRDRMXJOBYBPAO-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H33N5O7S/c1-26(2,3)38-24(33)28-20-15-23(32)31(17-20)22-10-9-21(16-27-22)39(35,36)30-13-11-29(12-14-30)25(34)37-18-19-7-5-4-6-8-19/h4-10,16,20H,11-15,17-18H2,1-3H3,(H,28,33)/t20-/m1/s1.

What are the key properties of benzyl 4-[[6-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]piperazine-1-carboxylate?

benzyl 4-[[6-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]piperazine-1-carboxylate has a molecular weight of 559.65 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[[6-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]piperazine-1-carboxylate is sourced from PubChem (CID 171775303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).