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

C40H53F2N5O6S — CID 146511621

IUPACmethyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
SMILESCOC(=O)N[C@H]1CCC[C@@H]1C(CN1CCC1)(c1cccc(F)c1)C1CCN(CC2(F)CN(c3ccc(S(=O)(=O)C4CN(C(=O)C5(O)CC5)C4)cc3)C2)CC1
InChIInChI=1S/C40H53F2N5O6S/c1-53-37(49)43-35-8-3-7-34(35)40(27-44-17-4-18-44,29-5-2-6-30(41)21-29)28-13-19-45(20-14-28)24-38(42)25-47(26-38)31-9-11-32(12-10-31)54(51,52)33-22-46(23-33)36(48)39(50)15-16-39/h2,5-6,9-12,21,28,33-35,50H,3-4,7-8,13-20,22-27H2,1H3,(H,43,49)/t34-,35-,40?/m0/s1
InChIKeyJSWDXAWUSBPSJL-APMKENDMSA-N
MW769.96 g/mol
LogP3.74
Rot. Bonds12

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

methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (PubChem CID 146511621) has the molecular formula C40H53F2N5O6S and a molecular weight of 769.96 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
PubChem CID146511621
Molecular FormulaC40H53F2N5O6S
Molecular Weight769.96 g/mol
Exact Mass769.37
IUPAC Namemethyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
SMILESCOC(=O)N[C@H]1CCC[C@@H]1C(CN1CCC1)(c1cccc(F)c1)C1CCN(CC2(F)CN(c3ccc(S(=O)(=O)C4CN(C(=O)C5(O)CC5)C4)cc3)C2)CC1
InChIInChI=1S/C40H53F2N5O6S/c1-53-37(49)43-35-8-3-7-34(35)40(27-44-17-4-18-44,29-5-2-6-30(41)21-29)28-13-19-45(20-14-28)24-38(42)25-47(26-38)31-9-11-32(12-10-31)54(51,52)33-22-46(23-33)36(48)39(50)15-16-39/h2,5-6,9-12,21,28,33-35,50H,3-4,7-8,13-20,22-27H2,1H3,(H,43,49)/t34-,35-,40?/m0/s1
InChIKeyJSWDXAWUSBPSJL-APMKENDMSA-N
XLogP3.74
TPSA122.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500769.96
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]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-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-(3-hydroxy-3-methylcyclobutyl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
CID 151115261
methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[(3R)-3-fluoro-1-[4-[1-[(E)-4-piperidin-1-ylbut-2-enoyl]azetidin-3-yl]sulfonylphenyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate
CID 147681275
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,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-(3-fluorophenyl)-1-[1-[[3-hydroxy-1-[4-[(3S)-oxan-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate
CID 166842931
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)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-(methoxymethyl)-1-[4-(oxetan-3-ylsulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate
CID 162481568
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-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]sulfonylphenyl]-3-methoxyazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
CID 166628336
methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[1-(4-cyclopropylsulfonylphenyl)piperidin-4-yl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
CID 162481564
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-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(3-methylazetidin-1-yl)ethyl]cyclopentyl]carbamate
CID 166842809

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?
The IUPAC name of methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (CID 146511621) is methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]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-[2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?
The canonical SMILES for methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate is COC(=O)N[C@H]1CCC[C@@H]1C(CN1CCC1)(c1cccc(F)c1)C1CCN(CC2(F)CN(c3ccc(S(=O)(=O)C4CN(C(=O)C5(O)CC5)C4)cc3)C2)CC1.
What is the InChIKey of methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?
The InChIKey is JSWDXAWUSBPSJL-APMKENDMSA-N. The full InChI is InChI=1S/C40H53F2N5O6S/c1-53-37(49)43-35-8-3-7-34(35)40(27-44-17-4-18-44,29-5-2-6-30(41)21-29)28-13-19-45(20-14-28)24-38(42)25-47(26-38)31-9-11-32(12-10-31)54(51,52)33-22-46(23-33)36(48)39(50)15-16-39/h2,5-6,9-12,21,28,33-35,50H,3-4,7-8,13-20,22-27H2,1H3,(H,43,49)/t34-,35-,40?/m0/s1.
What are the key properties of methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?
methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate has a molecular weight of 769.96 g/mol, XLogP of 3.74, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate is sourced from PubChem (CID 146511621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).