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

C49H65FN6O5S — CID 146685194

About methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[(3S)-1-[4-[3-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]phenyl]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-[[(3S)-1-[4-[3-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]phenyl]sulfonylphenyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate (PubChem CID 146685194) has the molecular formula C49H65FN6O5S and a molecular weight of 869.16 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[(3S)-1-[4-[3-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]phenyl]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-[[(3S)-1-[4-[3-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]phenyl]sulfonylphenyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate
• PubChem CID: 146685194
• Molecular Formula: C49H65FN6O5S
• Molecular Weight: 869.16 g/mol
• Exact Mass: 868.47
• IUPAC Name: methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[(3S)-1-[4-[3-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]phenyl]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@@H]2CCN(c3ccc(S(=O)(=O)c4cccc(NC(=O)/C=C/CN5CCCCC5)c4)cc3)C2)CC1
• InChI: InChI=1S/C49H65FN6O5S/c1-61-48(58)52-46-15-7-14-45(46)49(36-55-27-9-28-55,39-10-5-11-40(50)32-39)38-22-29-54(30-23-38)34-37-21-31-56(35-37)42-17-19-43(20-18-42)62(59,60)44-13-6-12-41(33-44)51-47(57)16-8-26-53-24-3-2-4-25-53/h5-6,8,10-13,16-20,32-33,37-38,45-46H,2-4,7,9,14-15,21-31,34-36H2,1H3,(H,51,57)(H,52,58)/b16-8+/t37-,45-,46-,49-/m0/s1
• InChIKey: PMTWWJUUXZLPEG-YAABLSATSA-N
• XLogP: 7.35
• TPSA: 114.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.16
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
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-[[(3S)-1-[4-[3-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]phenyl]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-[[(3S)-1-[4-[3-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]phenyl]sulfonylphenyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate (CID 146685194) is methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[(3S)-1-[4-[3-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]phenyl]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-[[(3S)-1-[4-[3-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]phenyl]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-[[(3S)-1-[4-[3-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]phenyl]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@@H]2CCN(c3ccc(S(=O)(=O)c4cccc(NC(=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-[[(3S)-1-[4-[3-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]phenyl]sulfonylphenyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate?

The InChIKey is PMTWWJUUXZLPEG-YAABLSATSA-N. The full InChI is InChI=1S/C49H65FN6O5S/c1-61-48(58)52-46-15-7-14-45(46)49(36-55-27-9-28-55,39-10-5-11-40(50)32-39)38-22-29-54(30-23-38)34-37-21-31-56(35-37)42-17-19-43(20-18-42)62(59,60)44-13-6-12-41(33-44)51-47(57)16-8-26-53-24-3-2-4-25-53/h5-6,8,10-13,16-20,32-33,37-38,45-46H,2-4,7,9,14-15,21-31,34-36H2,1H3,(H,51,57)(H,52,58)/b16-8+/t37-,45-,46-,49-/m0/s1.

What are the key properties of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[(3S)-1-[4-[3-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]phenyl]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-[[(3S)-1-[4-[3-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]phenyl]sulfonylphenyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate has a molecular weight of 869.16 g/mol, XLogP of 7.35, 15 rotatable bonds, 2 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-[[(3S)-1-[4-[3-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]phenyl]sulfonylphenyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate is sourced from PubChem (CID 146685194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).