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

C26H33N5O7S — CID 171775303

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACbenzyl 4-[[6-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCN(C(=O)OCc4ccccc4)CC3)cn2)C1
InChIInChI=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
InChIKeyLRDRMXJOBYBPAO-HXUWFJFHSA-N
MW559.65 g/mol
LogP2.35
Rot. Bonds6

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 NameBenzyl 4-[[6-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]piperazine-1-carboxylate
PubChem CID171775303
Molecular FormulaC26H33N5O7S
Molecular Weight559.65 g/mol
Exact Mass559.21
IUPAC Namebenzyl 4-[[6-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCN(C(=O)OCc4ccccc4)CC3)cn2)C1
InChIInChI=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
InChIKeyLRDRMXJOBYBPAO-HXUWFJFHSA-N
XLogP2.35
TPSA138.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.65
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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).

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