methyl N-[(1S,2S)-2-[azetidin-1-yl-(3-fluorophenyl)-[1-[[3-fluoro-1-[4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate

C40H48F2N6O5S — CID 139549520

About methyl N-[(1S,2S)-2-[azetidin-1-yl-(3-fluorophenyl)-[1-[[3-fluoro-1-[4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate

methyl N-[(1S,2S)-2-[azetidin-1-yl-(3-fluorophenyl)-[1-[[3-fluoro-1-[4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate (PubChem CID 139549520) has the molecular formula C40H48F2N6O5S and a molecular weight of 762.92 g/mol. Its IUPAC name is methyl N-[(1S,2S)-2-[azetidin-1-yl-(3-fluorophenyl)-[1-[[3-fluoro-1-[4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S,2S)-2-[azetidin-1-yl-(3-fluorophenyl)-[1-[[3-fluoro-1-[4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate
• PubChem CID: 139549520
• Molecular Formula: C40H48F2N6O5S
• Molecular Weight: 762.92 g/mol
• Exact Mass: 762.34
• IUPAC Name: methyl N-[(1S,2S)-2-[azetidin-1-yl-(3-fluorophenyl)-[1-[[3-fluoro-1-[4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate
• SMILES: C=CC(=O)Nc1cncc(S(=O)(=O)c2ccc(N3CC(F)(CN4CCC(C(c5cccc(F)c5)([C@H]5CCC[C@@H]5NC(=O)OC)N5CCC5)CC4)C3)cc2)c1
• InChI: InChI=1S/C40H48F2N6O5S/c1-3-37(49)44-31-22-34(24-43-23-31)54(51,52)33-13-11-32(12-14-33)47-26-39(42,27-47)25-46-19-15-28(16-20-46)40(48-17-6-18-48,29-7-4-8-30(41)21-29)35-9-5-10-36(35)45-38(50)53-2/h3-4,7-8,11-14,21-24,28,35-36H,1,5-6,9-10,15-20,25-27H2,2H3,(H,44,49)(H,45,50)/t35-,36-,40?/m0/s1
• InChIKey: YLIUFOSAOLDSSW-VCLNZVHMSA-N
• XLogP: 5.54
• TPSA: 124.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.92
LogP ≤ 5	5.54
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,2S)-2-[azetidin-1-yl-(3-fluorophenyl)-[1-[[3-fluoro-1-[4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate?

The IUPAC name of methyl N-[(1S,2S)-2-[azetidin-1-yl-(3-fluorophenyl)-[1-[[3-fluoro-1-[4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate (CID 139549520) is methyl N-[(1S,2S)-2-[azetidin-1-yl-(3-fluorophenyl)-[1-[[3-fluoro-1-[4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate.

What is the SMILES notation for methyl N-[(1S,2S)-2-[azetidin-1-yl-(3-fluorophenyl)-[1-[[3-fluoro-1-[4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate?

The canonical SMILES for methyl N-[(1S,2S)-2-[azetidin-1-yl-(3-fluorophenyl)-[1-[[3-fluoro-1-[4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate is C=CC(=O)Nc1cncc(S(=O)(=O)c2ccc(N3CC(F)(CN4CCC(C(c5cccc(F)c5)([C@H]5CCC[C@@H]5NC(=O)OC)N5CCC5)CC4)C3)cc2)c1.

What is the InChIKey of methyl N-[(1S,2S)-2-[azetidin-1-yl-(3-fluorophenyl)-[1-[[3-fluoro-1-[4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate?

The InChIKey is YLIUFOSAOLDSSW-VCLNZVHMSA-N. The full InChI is InChI=1S/C40H48F2N6O5S/c1-3-37(49)44-31-22-34(24-43-23-31)54(51,52)33-13-11-32(12-14-33)47-26-39(42,27-47)25-46-19-15-28(16-20-46)40(48-17-6-18-48,29-7-4-8-30(41)21-29)35-9-5-10-36(35)45-38(50)53-2/h3-4,7-8,11-14,21-24,28,35-36H,1,5-6,9-10,15-20,25-27H2,2H3,(H,44,49)(H,45,50)/t35-,36-,40?/m0/s1.

What are the key properties of methyl N-[(1S,2S)-2-[azetidin-1-yl-(3-fluorophenyl)-[1-[[3-fluoro-1-[4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate?

methyl N-[(1S,2S)-2-[azetidin-1-yl-(3-fluorophenyl)-[1-[[3-fluoro-1-[4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate has a molecular weight of 762.92 g/mol, XLogP of 5.54, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S,2S)-2-[azetidin-1-yl-(3-fluorophenyl)-[1-[[3-fluoro-1-[4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate is sourced from PubChem (CID 139549520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).