[(1R,2S)-2-[2-(2-ethylimidazol-1-yl)-1-[1-[[1-(4-isocyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenylethyl]cyclopentyl] N-methylcarbamate;[(1R,2S)-2-[1-(3-fluorophenyl)-1-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylpyrrol-1-yl)ethyl]cyclopentyl] N-methylcarbamate;[(1S,2R)-2-[1-(3-fluorophenyl)-1-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylpyrrol-1-yl)ethyl]cyclopentyl] N-methylcarbamate;[(1S,2R)-2-[1-[1-[[1-[4-(oxetan-3-ylsulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-pyrrol-1-ylethyl]cyclopentyl] N-methylcarbamate

C151H192F2N22O15S3 — CID 159806554

About [(1R,2S)-2-[2-(2-ethylimidazol-1-yl)-1-[1-[[1-(4-isocyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenylethyl]cyclopentyl] N-methylcarbamate;[(1R,2S)-2-[1-(3-fluorophenyl)-1-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylpyrrol-1-yl)ethyl]cyclopentyl] N-methylcarbamate;[(1S,2R)-2-[1-(3-fluorophenyl)-1-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylpyrrol-1-yl)ethyl]cyclopentyl] N-methylcarbamate;[(1S,2R)-2-[1-[1-[[1-[4-(oxetan-3-ylsulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-pyrrol-1-ylethyl]cyclopentyl] N-methylcarbamate

[(1R,2S)-2-[2-(2-ethylimidazol-1-yl)-1-[1-[[1-(4-isocyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenylethyl]cyclopentyl] N-methylcarbamate;[(1R,2S)-2-[1-(3-fluorophenyl)-1-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylpyrrol-1-yl)ethyl]cyclopentyl] N-methylcarbamate;[(1S,2R)-2-[1-(3-fluorophenyl)-1-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylpyrrol-1-yl)ethyl]cyclopentyl] N-methylcarbamate;[(1S,2R)-2-[1-[1-[[1-[4-(oxetan-3-ylsulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-pyrrol-1-ylethyl]cyclopentyl] N-methylcarbamate (PubChem CID 159806554) has the molecular formula C151H192F2N22O15S3 and a molecular weight of 2689.53 g/mol. Its IUPAC name is [(1R,2S)-2-[2-(2-ethylimidazol-1-yl)-1-[1-[[1-(4-isocyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenylethyl]cyclopentyl] N-methylcarbamate;[(1R,2S)-2-[1-(3-fluorophenyl)-1-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylpyrrol-1-yl)ethyl]cyclopentyl] N-methylcarbamate;[(1S,2R)-2-[1-(3-fluorophenyl)-1-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylpyrrol-1-yl)ethyl]cyclopentyl] N-methylcarbamate;[(1S,2R)-2-[1-[1-[[1-[4-(oxetan-3-ylsulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-pyrrol-1-ylethyl]cyclopentyl] N-methylcarbamate.

Molecular Properties

• Compound Name: [(1R,2S)-2-[2-(2-ethylimidazol-1-yl)-1-[1-[[1-(4-isocyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenylethyl]cyclopentyl] N-methylcarbamate;[(1R,2S)-2-[1-(3-fluorophenyl)-1-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylpyrrol-1-yl)ethyl]cyclopentyl] N-methylcarbamate;[(1S,2R)-2-[1-(3-fluorophenyl)-1-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylpyrrol-1-yl)ethyl]cyclopentyl] N-methylcarbamate;[(1S,2R)-2-[1-[1-[[1-[4-(oxetan-3-ylsulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-pyrrol-1-ylethyl]cyclopentyl] N-methylcarbamate
• PubChem CID: 159806554
• Molecular Formula: C151H192F2N22O15S3
• Molecular Weight: 2689.53 g/mol
• Exact Mass: 2687.41
• IUPAC Name: [(1R,2S)-2-[2-(2-ethylimidazol-1-yl)-1-[1-[[1-(4-isocyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenylethyl]cyclopentyl] N-methylcarbamate;[(1R,2S)-2-[1-(3-fluorophenyl)-1-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylpyrrol-1-yl)ethyl]cyclopentyl] N-methylcarbamate;[(1S,2R)-2-[1-(3-fluorophenyl)-1-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylpyrrol-1-yl)ethyl]cyclopentyl] N-methylcarbamate;[(1S,2R)-2-[1-[1-[[1-[4-(oxetan-3-ylsulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-pyrrol-1-ylethyl]cyclopentyl] N-methylcarbamate
• SMILES: CNC(=O)O[C@@H]1CCC[C@H]1C(Cn1cccc1C)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)c4cnn(C)c4)cc3)C2)CC1.CNC(=O)O[C@H]1CCC[C@@H]1C(Cn1cccc1)(c1ccccc1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4COC4)cc3)C2)CC1.CNC(=O)O[C@H]1CCC[C@@H]1C(Cn1cccc1C)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)c4cnn(C)c4)cc3)C2)CC1.[C-]#[N+]c1ccc(N2CC(CN3CCC(C(Cn4ccnc4CC)(c4ccccc4)[C@@H]4CCC[C@H]4OC(=O)NC)CC3)C2)cc1
• InChI: InChI=1S/2C39H49FN6O4S.C37H48N4O5S.C36H46N6O2/c2*1-28-7-6-18-45(28)27-39(31-8-4-9-32(40)21-31,36-10-5-11-37(36)50-38(47)41-2)30-16-19-44(20-17-30)23-29-24-46(25-29)33-12-14-34(15-13-33)51(48,49)35-22-42-43(3)26-35;1-38-36(42)46-35-11-7-10-34(35)37(27-40-18-5-6-19-40,29-8-3-2-4-9-29)30-16-20-39(21-17-30)22-28-23-41(24-28)31-12-14-32(15-13-31)47(43,44)33-25-45-26-33;1-4-34-39-19-22-41(34)26-36(28-9-6-5-7-10-28,32-11-8-12-33(32)44-35(43)38-3)29-17-20-40(21-18-29)23-27-24-42(25-27)31-15-13-30(37-2)14-16-31/h2*4,6-9,12-15,18,21-22,26,29-30,36-37H,5,10-11,16-17,19-20,23-25,27H2,1-3H3,(H,41,47);2-6,8-9,12-15,18-19,28,30,33-35H,7,10-11,16-17,20-27H2,1H3,(H,38,42);5-7,9-10,13-16,19,22,27,29,32-33H,4,8,11-12,17-18,20-21,23-26H2,1,3H3,(H,38,43)/t2*36-,37-,39?;34-,35-,37?;32-,33-,36?/m1001/s1
• InChIKey: NKLWOXPGNHEJDT-YMCRWNRJSA-N
• XLogP: 22.91
• TPSA: 363.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 43
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2689.53
LogP ≤ 5	22.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[2-(2-ethylimidazol-1-yl)-1-[1-[[1-(4-isocyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenylethyl]cyclopentyl] N-methylcarbamate;[(1R,2S)-2-[1-(3-fluorophenyl)-1-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylpyrrol-1-yl)ethyl]cyclopentyl] N-methylcarbamate;[(1S,2R)-2-[1-(3-fluorophenyl)-1-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylpyrrol-1-yl)ethyl]cyclopentyl] N-methylcarbamate;[(1S,2R)-2-[1-[1-[[1-[4-(oxetan-3-ylsulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-pyrrol-1-ylethyl]cyclopentyl] N-methylcarbamate?

The IUPAC name of [(1R,2S)-2-[2-(2-ethylimidazol-1-yl)-1-[1-[[1-(4-isocyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenylethyl]cyclopentyl] N-methylcarbamate;[(1R,2S)-2-[1-(3-fluorophenyl)-1-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylpyrrol-1-yl)ethyl]cyclopentyl] N-methylcarbamate;[(1S,2R)-2-[1-(3-fluorophenyl)-1-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylpyrrol-1-yl)ethyl]cyclopentyl] N-methylcarbamate;[(1S,2R)-2-[1-[1-[[1-[4-(oxetan-3-ylsulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-pyrrol-1-ylethyl]cyclopentyl] N-methylcarbamate (CID 159806554) is [(1R,2S)-2-[2-(2-ethylimidazol-1-yl)-1-[1-[[1-(4-isocyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenylethyl]cyclopentyl] N-methylcarbamate;[(1R,2S)-2-[1-(3-fluorophenyl)-1-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylpyrrol-1-yl)ethyl]cyclopentyl] N-methylcarbamate;[(1S,2R)-2-[1-(3-fluorophenyl)-1-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylpyrrol-1-yl)ethyl]cyclopentyl] N-methylcarbamate;[(1S,2R)-2-[1-[1-[[1-[4-(oxetan-3-ylsulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-pyrrol-1-ylethyl]cyclopentyl] N-methylcarbamate.

What is the SMILES notation for [(1R,2S)-2-[2-(2-ethylimidazol-1-yl)-1-[1-[[1-(4-isocyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenylethyl]cyclopentyl] N-methylcarbamate;[(1R,2S)-2-[1-(3-fluorophenyl)-1-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylpyrrol-1-yl)ethyl]cyclopentyl] N-methylcarbamate;[(1S,2R)-2-[1-(3-fluorophenyl)-1-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylpyrrol-1-yl)ethyl]cyclopentyl] N-methylcarbamate;[(1S,2R)-2-[1-[1-[[1-[4-(oxetan-3-ylsulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-pyrrol-1-ylethyl]cyclopentyl] N-methylcarbamate?

The canonical SMILES for [(1R,2S)-2-[2-(2-ethylimidazol-1-yl)-1-[1-[[1-(4-isocyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenylethyl]cyclopentyl] N-methylcarbamate;[(1R,2S)-2-[1-(3-fluorophenyl)-1-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylpyrrol-1-yl)ethyl]cyclopentyl] N-methylcarbamate;[(1S,2R)-2-[1-(3-fluorophenyl)-1-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylpyrrol-1-yl)ethyl]cyclopentyl] N-methylcarbamate;[(1S,2R)-2-[1-[1-[[1-[4-(oxetan-3-ylsulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-pyrrol-1-ylethyl]cyclopentyl] N-methylcarbamate is CNC(=O)O[C@@H]1CCC[C@H]1C(Cn1cccc1C)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)c4cnn(C)c4)cc3)C2)CC1.CNC(=O)O[C@H]1CCC[C@@H]1C(Cn1cccc1)(c1ccccc1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4COC4)cc3)C2)CC1.CNC(=O)O[C@H]1CCC[C@@H]1C(Cn1cccc1C)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)c4cnn(C)c4)cc3)C2)CC1.[C-]#[N+]c1ccc(N2CC(CN3CCC(C(Cn4ccnc4CC)(c4ccccc4)[C@@H]4CCC[C@H]4OC(=O)NC)CC3)C2)cc1.

What is the InChIKey of [(1R,2S)-2-[2-(2-ethylimidazol-1-yl)-1-[1-[[1-(4-isocyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenylethyl]cyclopentyl] N-methylcarbamate;[(1R,2S)-2-[1-(3-fluorophenyl)-1-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylpyrrol-1-yl)ethyl]cyclopentyl] N-methylcarbamate;[(1S,2R)-2-[1-(3-fluorophenyl)-1-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylpyrrol-1-yl)ethyl]cyclopentyl] N-methylcarbamate;[(1S,2R)-2-[1-[1-[[1-[4-(oxetan-3-ylsulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-pyrrol-1-ylethyl]cyclopentyl] N-methylcarbamate?

The InChIKey is NKLWOXPGNHEJDT-YMCRWNRJSA-N. The full InChI is InChI=1S/2C39H49FN6O4S.C37H48N4O5S.C36H46N6O2/c2*1-28-7-6-18-45(28)27-39(31-8-4-9-32(40)21-31,36-10-5-11-37(36)50-38(47)41-2)30-16-19-44(20-17-30)23-29-24-46(25-29)33-12-14-34(15-13-33)51(48,49)35-22-42-43(3)26-35;1-38-36(42)46-35-11-7-10-34(35)37(27-40-18-5-6-19-40,29-8-3-2-4-9-29)30-16-20-39(21-17-30)22-28-23-41(24-28)31-12-14-32(15-13-31)47(43,44)33-25-45-26-33;1-4-34-39-19-22-41(34)26-36(28-9-6-5-7-10-28,32-11-8-12-33(32)44-35(43)38-3)29-17-20-40(21-18-29)23-27-24-42(25-27)31-15-13-30(37-2)14-16-31/h2*4,6-9,12-15,18,21-22,26,29-30,36-37H,5,10-11,16-17,19-20,23-25,27H2,1-3H3,(H,41,47);2-6,8-9,12-15,18-19,28,30,33-35H,7,10-11,16-17,20-27H2,1H3,(H,38,42);5-7,9-10,13-16,19,22,27,29,32-33H,4,8,11-12,17-18,20-21,23-26H2,1,3H3,(H,38,43)/t2*36-,37-,39?;34-,35-,37?;32-,33-,36?/m1001/s1.

What are the key properties of [(1R,2S)-2-[2-(2-ethylimidazol-1-yl)-1-[1-[[1-(4-isocyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenylethyl]cyclopentyl] N-methylcarbamate;[(1R,2S)-2-[1-(3-fluorophenyl)-1-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylpyrrol-1-yl)ethyl]cyclopentyl] N-methylcarbamate;[(1S,2R)-2-[1-(3-fluorophenyl)-1-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylpyrrol-1-yl)ethyl]cyclopentyl] N-methylcarbamate;[(1S,2R)-2-[1-[1-[[1-[4-(oxetan-3-ylsulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-pyrrol-1-ylethyl]cyclopentyl] N-methylcarbamate?

[(1R,2S)-2-[2-(2-ethylimidazol-1-yl)-1-[1-[[1-(4-isocyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenylethyl]cyclopentyl] N-methylcarbamate;[(1R,2S)-2-[1-(3-fluorophenyl)-1-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylpyrrol-1-yl)ethyl]cyclopentyl] N-methylcarbamate;[(1S,2R)-2-[1-(3-fluorophenyl)-1-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylpyrrol-1-yl)ethyl]cyclopentyl] N-methylcarbamate;[(1S,2R)-2-[1-[1-[[1-[4-(oxetan-3-ylsulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-pyrrol-1-ylethyl]cyclopentyl] N-methylcarbamate has a molecular weight of 2689.53 g/mol, XLogP of 22.91, 43 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-2-[2-(2-ethylimidazol-1-yl)-1-[1-[[1-(4-isocyanophenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-phenylethyl]cyclopentyl] N-methylcarbamate;[(1R,2S)-2-[1-(3-fluorophenyl)-1-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylpyrrol-1-yl)ethyl]cyclopentyl] N-methylcarbamate;[(1S,2R)-2-[1-(3-fluorophenyl)-1-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-methylpyrrol-1-yl)ethyl]cyclopentyl] N-methylcarbamate;[(1S,2R)-2-[1-[1-[[1-[4-(oxetan-3-ylsulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-phenyl-2-pyrrol-1-ylethyl]cyclopentyl] N-methylcarbamate is sourced from PubChem (CID 159806554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).