methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[(3R)-3-fluoro-1-[4-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]azetidin-3-yl]sulfonylphenyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate

C46H64F2N6O5S — CID 147681275

About methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[(3R)-3-fluoro-1-[4-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]azetidin-3-yl]sulfonylphenyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate

methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[(3R)-3-fluoro-1-[4-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]azetidin-3-yl]sulfonylphenyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate (PubChem CID 147681275) has the molecular formula C46H64F2N6O5S and a molecular weight of 851.12 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[(3R)-3-fluoro-1-[4-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]azetidin-3-yl]sulfonylphenyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[(3R)-3-fluoro-1-[4-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]azetidin-3-yl]sulfonylphenyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate
• PubChem CID: 147681275
• Molecular Formula: C46H64F2N6O5S
• Molecular Weight: 851.12 g/mol
• Exact Mass: 850.46
• IUPAC Name: methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[(3R)-3-fluoro-1-[4-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]azetidin-3-yl]sulfonylphenyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate
• SMILES: COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(C[C@]2(F)CCN(c3ccc(S(=O)(=O)C4CN(C(=O)/C=C/CN5CCCCC5)C4)cc3)C2)CC1
• InChI: InChI=1S/C46H64F2N6O5S/c1-59-44(56)49-42-12-6-11-41(42)46(34-51-24-8-25-51,36-9-5-10-37(47)29-36)35-18-26-52(27-19-35)32-45(48)20-28-53(33-45)38-14-16-39(17-15-38)60(57,58)40-30-54(31-40)43(55)13-7-23-50-21-3-2-4-22-50/h5,7,9-10,13-17,29,35,40-42H,2-4,6,8,11-12,18-28,30-34H2,1H3,(H,49,56)/b13-7+/t41-,42-,45+,46-/m0/s1
• InChIKey: GPEAQSLMBLSSQV-VWNBVRBUSA-N
• XLogP: 5.65
• TPSA: 105.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.12
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[(3R)-3-fluoro-1-[4-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]azetidin-3-yl]sulfonylphenyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate?

The IUPAC name of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[(3R)-3-fluoro-1-[4-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]azetidin-3-yl]sulfonylphenyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate (CID 147681275) is methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[(3R)-3-fluoro-1-[4-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]azetidin-3-yl]sulfonylphenyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate.

What is the SMILES notation for methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[(3R)-3-fluoro-1-[4-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]azetidin-3-yl]sulfonylphenyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate?

The canonical SMILES for methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[(3R)-3-fluoro-1-[4-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]azetidin-3-yl]sulfonylphenyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate is COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(C[C@]2(F)CCN(c3ccc(S(=O)(=O)C4CN(C(=O)/C=C/CN5CCCCC5)C4)cc3)C2)CC1.

What is the InChIKey of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[(3R)-3-fluoro-1-[4-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]azetidin-3-yl]sulfonylphenyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate?

The InChIKey is GPEAQSLMBLSSQV-VWNBVRBUSA-N. The full InChI is InChI=1S/C46H64F2N6O5S/c1-59-44(56)49-42-12-6-11-41(42)46(34-51-24-8-25-51,36-9-5-10-37(47)29-36)35-18-26-52(27-19-35)32-45(48)20-28-53(33-45)38-14-16-39(17-15-38)60(57,58)40-30-54(31-40)43(55)13-7-23-50-21-3-2-4-22-50/h5,7,9-10,13-17,29,35,40-42H,2-4,6,8,11-12,18-28,30-34H2,1H3,(H,49,56)/b13-7+/t41-,42-,45+,46-/m0/s1.

What are the key properties of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[(3R)-3-fluoro-1-[4-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]azetidin-3-yl]sulfonylphenyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate?

methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[(3R)-3-fluoro-1-[4-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]azetidin-3-yl]sulfonylphenyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate has a molecular weight of 851.12 g/mol, XLogP of 5.65, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[(3R)-3-fluoro-1-[4-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]azetidin-3-yl]sulfonylphenyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate is sourced from PubChem (CID 147681275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).