methyl N-[(1S,2R)-2-[(1R)-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate

C38H50FN5O4S — CID 162481538

About methyl N-[(1S,2R)-2-[(1R)-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate

methyl N-[(1S,2R)-2-[(1R)-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (PubChem CID 162481538) has the molecular formula C38H50FN5O4S and a molecular weight of 691.91 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(1R)-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S,2R)-2-[(1R)-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
• PubChem CID: 162481538
• Molecular Formula: C38H50FN5O4S
• Molecular Weight: 691.91 g/mol
• Exact Mass: 691.36
• IUPAC Name: methyl N-[(1S,2R)-2-[(1R)-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
• SMILES: CCc1nccn1C[C@](c1cccc(F)c1)(C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CC4)cc3)C2)CC1)[C@H]1CCC[C@@H]1NC(=O)OC
• InChI: InChI=1S/C38H50FN5O4S/c1-3-36-40-18-21-43(36)26-38(29-6-4-7-30(39)22-29,34-8-5-9-35(34)41-37(45)48-2)28-16-19-42(20-17-28)23-27-24-44(25-27)31-10-12-32(13-11-31)49(46,47)33-14-15-33/h4,6-7,10-13,18,21-22,27-28,33-35H,3,5,8-9,14-17,19-20,23-26H2,1-2H3,(H,41,45)/t34-,35-,38+/m0/s1
• InChIKey: HGCTTZWPSADUJC-KYUGQUBOSA-N
• XLogP: 5.83
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.91
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R)-2-[(1R)-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?

The IUPAC name of methyl N-[(1S,2R)-2-[(1R)-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (CID 162481538) is methyl N-[(1S,2R)-2-[(1R)-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate.

What is the SMILES notation for methyl N-[(1S,2R)-2-[(1R)-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?

The canonical SMILES for methyl N-[(1S,2R)-2-[(1R)-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate is CCc1nccn1C[C@](c1cccc(F)c1)(C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CC4)cc3)C2)CC1)[C@H]1CCC[C@@H]1NC(=O)OC.

What is the InChIKey of methyl N-[(1S,2R)-2-[(1R)-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?

The InChIKey is HGCTTZWPSADUJC-KYUGQUBOSA-N. The full InChI is InChI=1S/C38H50FN5O4S/c1-3-36-40-18-21-43(36)26-38(29-6-4-7-30(39)22-29,34-8-5-9-35(34)41-37(45)48-2)28-16-19-42(20-17-28)23-27-24-44(25-27)31-10-12-32(13-11-31)49(46,47)33-14-15-33/h4,6-7,10-13,18,21-22,27-28,33-35H,3,5,8-9,14-17,19-20,23-26H2,1-2H3,(H,41,45)/t34-,35-,38+/m0/s1.

What are the key properties of methyl N-[(1S,2R)-2-[(1R)-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?

methyl N-[(1S,2R)-2-[(1R)-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate has a molecular weight of 691.91 g/mol, XLogP of 5.83, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S,2R)-2-[(1R)-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate is sourced from PubChem (CID 162481538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).