methyl 2-[(1R,2S)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[4-(prop-2-enoylamino)cyclohexyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]acetate

C40H51FN4O5S — CID 157058230

About methyl 2-[(1R,2S)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[4-(prop-2-enoylamino)cyclohexyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]acetate

methyl 2-[(1R,2S)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[4-(prop-2-enoylamino)cyclohexyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]acetate (PubChem CID 157058230) has the molecular formula C40H51FN4O5S and a molecular weight of 718.94 g/mol. Its IUPAC name is methyl 2-[(1R,2S)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[4-(prop-2-enoylamino)cyclohexyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1R,2S)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[4-(prop-2-enoylamino)cyclohexyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]acetate
• PubChem CID: 157058230
• Molecular Formula: C40H51FN4O5S
• Molecular Weight: 718.94 g/mol
• Exact Mass: 718.36
• IUPAC Name: methyl 2-[(1R,2S)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[4-(prop-2-enoylamino)cyclohexyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]acetate
• SMILES: C=CC(=O)NC1CCC(S(=O)(=O)c2ccc(N3CC(CN4CCC([C@@](C#N)(c5cccc(F)c5)[C@H]5CCC[C@@H]5CC(=O)OC)CC4)C3)cc2)CC1
• InChI: InChI=1S/C40H51FN4O5S/c1-3-38(46)43-33-10-14-35(15-11-33)51(48,49)36-16-12-34(13-17-36)45-25-28(26-45)24-44-20-18-30(19-21-44)40(27-42,31-7-5-8-32(41)23-31)37-9-4-6-29(37)22-39(47)50-2/h3,5,7-8,12-13,16-17,23,28-30,33,35,37H,1,4,6,9-11,14-15,18-22,24-26H2,2H3,(H,43,46)/t29-,33?,35?,37+,40+/m1/s1
• InChIKey: AAZVECMSIIHLAX-NGYHEUQGSA-N
• XLogP: 5.80
• TPSA: 119.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.94
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[4-(prop-2-enoylamino)cyclohexyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]acetate?

The IUPAC name of methyl 2-[(1R,2S)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[4-(prop-2-enoylamino)cyclohexyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]acetate (CID 157058230) is methyl 2-[(1R,2S)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[4-(prop-2-enoylamino)cyclohexyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]acetate.

What is the SMILES notation for methyl 2-[(1R,2S)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[4-(prop-2-enoylamino)cyclohexyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]acetate?

The canonical SMILES for methyl 2-[(1R,2S)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[4-(prop-2-enoylamino)cyclohexyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]acetate is C=CC(=O)NC1CCC(S(=O)(=O)c2ccc(N3CC(CN4CCC([C@@](C#N)(c5cccc(F)c5)[C@H]5CCC[C@@H]5CC(=O)OC)CC4)C3)cc2)CC1.

What is the InChIKey of methyl 2-[(1R,2S)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[4-(prop-2-enoylamino)cyclohexyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]acetate?

The InChIKey is AAZVECMSIIHLAX-NGYHEUQGSA-N. The full InChI is InChI=1S/C40H51FN4O5S/c1-3-38(46)43-33-10-14-35(15-11-33)51(48,49)36-16-12-34(13-17-36)45-25-28(26-45)24-44-20-18-30(19-21-44)40(27-42,31-7-5-8-32(41)23-31)37-9-4-6-29(37)22-39(47)50-2/h3,5,7-8,12-13,16-17,23,28-30,33,35,37H,1,4,6,9-11,14-15,18-22,24-26H2,2H3,(H,43,46)/t29-,33?,35?,37+,40+/m1/s1.

What are the key properties of methyl 2-[(1R,2S)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[4-(prop-2-enoylamino)cyclohexyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]acetate?

methyl 2-[(1R,2S)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[4-(prop-2-enoylamino)cyclohexyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]acetate has a molecular weight of 718.94 g/mol, XLogP of 5.80, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R,2S)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[4-(prop-2-enoylamino)cyclohexyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]acetate is sourced from PubChem (CID 157058230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).