methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[2-fluoro-4-[4-(methylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate

C41H51F2N5O5S — CID 166842776

IUPACmethyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[2-fluoro-4-[4-(methylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
SMILESCNC(=O)c1ccc(S(=O)(=O)c2ccc(N3CC(CN4CCC([C@@](CN5CCC5)(c5cccc(F)c5)[C@H]5CCC[C@@H]5NC(=O)OC)CC4)C3)c(F)c2)cc1
InChIInChI=1S/C41H51F2N5O5S/c1-44-39(49)29-10-12-33(13-11-29)54(51,52)34-14-15-38(36(43)23-34)48-25-28(26-48)24-46-20-16-30(17-21-46)41(27-47-18-5-19-47,31-6-3-7-32(42)22-31)35-8-4-9-37(35)45-40(50)53-2/h3,6-7,10-15,22-23,28,30,35,37H,4-5,8-9,16-21,24-27H2,1-2H3,(H,44,49)(H,45,50)/t35-,37-,41-/m0/s1
InChIKeyIKHJVCQNJMSEJJ-GVEFVGOPSA-N
MW763.95 g/mol
LogP5.47
Rot. Bonds12

About methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[2-fluoro-4-[4-(methylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate

methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[2-fluoro-4-[4-(methylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (PubChem CID 166842776) has the molecular formula C41H51F2N5O5S and a molecular weight of 763.95 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[2-fluoro-4-[4-(methylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[2-fluoro-4-[4-(methylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
PubChem CID166842776
Molecular FormulaC41H51F2N5O5S
Molecular Weight763.95 g/mol
Exact Mass763.36
IUPAC Namemethyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[2-fluoro-4-[4-(methylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
SMILESCNC(=O)c1ccc(S(=O)(=O)c2ccc(N3CC(CN4CCC([C@@](CN5CCC5)(c5cccc(F)c5)[C@H]5CCC[C@@H]5NC(=O)OC)CC4)C3)c(F)c2)cc1
InChIInChI=1S/C41H51F2N5O5S/c1-44-39(49)29-10-12-33(13-11-29)54(51,52)34-14-15-38(36(43)23-34)48-25-28(26-48)24-46-20-16-30(17-21-46)41(27-47-18-5-19-47,31-6-3-7-32(42)22-31)35-8-4-9-37(35)45-40(50)53-2/h3,6-7,10-15,22-23,28,30,35,37H,4-5,8-9,16-21,24-27H2,1-2H3,(H,44,49)(H,45,50)/t35-,37-,41-/m0/s1
InChIKeyIKHJVCQNJMSEJJ-GVEFVGOPSA-N
XLogP5.47
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.95
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[2-fluoro-4-[4-(methylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-(methylcarbamoyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate
CID 146511613
methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-[4-(methylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
CID 146511499
methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-(4-cyano-2-methoxyphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
CID 166842845
methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[4-(tert-butylcarbamoyl)phenyl]sulfonylphenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
CID 166842778
methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(3-methylazetidin-1-yl)ethyl]cyclopentyl]carbamate
CID 166842809
methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[5-(azetidin-1-ylmethyl)-4-cyano-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-morpholin-4-ylethyl]cyclopentyl]carbamate
CID 166842923
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
methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
CID 166842880
methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[1-[3-(dimethylamino)propanoyl]azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
CID 146512353
methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-5-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-morpholin-4-ylethyl]cyclopentyl]carbamate
CID 166842876
methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate
CID 146511612
methyl N-[(1S,2S)-2-[[1-[[1-[4-[3-[[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamoyl]phenyl]sulfonyl-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)-pyrazol-1-ylmethyl]cyclopentyl]carbamate
CID 156886975

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[2-fluoro-4-[4-(methylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?
The IUPAC name of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[2-fluoro-4-[4-(methylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (CID 166842776) is methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[2-fluoro-4-[4-(methylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate.
What is the SMILES notation for methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[2-fluoro-4-[4-(methylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?
The canonical SMILES for methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[2-fluoro-4-[4-(methylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate is CNC(=O)c1ccc(S(=O)(=O)c2ccc(N3CC(CN4CCC([C@@](CN5CCC5)(c5cccc(F)c5)[C@H]5CCC[C@@H]5NC(=O)OC)CC4)C3)c(F)c2)cc1.
What is the InChIKey of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[2-fluoro-4-[4-(methylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?
The InChIKey is IKHJVCQNJMSEJJ-GVEFVGOPSA-N. The full InChI is InChI=1S/C41H51F2N5O5S/c1-44-39(49)29-10-12-33(13-11-29)54(51,52)34-14-15-38(36(43)23-34)48-25-28(26-48)24-46-20-16-30(17-21-46)41(27-47-18-5-19-47,31-6-3-7-32(42)22-31)35-8-4-9-37(35)45-40(50)53-2/h3,6-7,10-15,22-23,28,30,35,37H,4-5,8-9,16-21,24-27H2,1-2H3,(H,44,49)(H,45,50)/t35-,37-,41-/m0/s1.
What are the key properties of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[2-fluoro-4-[4-(methylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?
methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[2-fluoro-4-[4-(methylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate has a molecular weight of 763.95 g/mol, XLogP of 5.47, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[2-fluoro-4-[4-(methylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate is sourced from PubChem (CID 166842776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).