methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[4-(dimethylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate

C43H55FN4O5S — CID 163534367

IUPACmethyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[4-(dimethylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate
SMILESCOC(=O)C[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)c4ccc(C(=O)N(C)C)cc4)cc3)C2)CC1
InChIInChI=1S/C43H55FN4O5S/c1-45(2)42(50)32-11-15-38(16-12-32)54(51,52)39-17-13-37(14-18-39)48-28-31(29-48)27-46-23-19-34(20-24-46)43(30-47-21-6-22-47,35-8-5-9-36(44)26-35)40-10-4-7-33(40)25-41(49)53-3/h5,8-9,11-18,26,31,33-34,40H,4,6-7,10,19-25,27-30H2,1-3H3/t33-,40+,43+/m1/s1
InChIKeyDVRREAWJVXGLJF-UMXAGEMQSA-N
MW759.00 g/mol
LogP6.13
Rot. Bonds13

About methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[4-(dimethylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate

methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[4-(dimethylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate (PubChem CID 163534367) has the molecular formula C43H55FN4O5S and a molecular weight of 759.00 g/mol. Its IUPAC name is methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[4-(dimethylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[4-(dimethylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate
PubChem CID163534367
Molecular FormulaC43H55FN4O5S
Molecular Weight759.00 g/mol
Exact Mass758.39
IUPAC Namemethyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[4-(dimethylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate
SMILESCOC(=O)C[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)c4ccc(C(=O)N(C)C)cc4)cc3)C2)CC1
InChIInChI=1S/C43H55FN4O5S/c1-45(2)42(50)32-11-15-38(16-12-32)54(51,52)39-17-13-37(14-18-39)48-28-31(29-48)27-46-23-19-34(20-24-46)43(30-47-21-6-22-47,35-8-5-9-36(44)26-35)40-10-4-7-33(40)25-41(49)53-3/h5,8-9,11-18,26,31,33-34,40H,4,6-7,10,19-25,27-30H2,1-3H3/t33-,40+,43+/m1/s1
InChIKeyDVRREAWJVXGLJF-UMXAGEMQSA-N
XLogP6.13
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.00
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[3-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate
CID 161244632
methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-methoxy-1-[4-[4-(methylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate
CID 163978287
methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-(1-propylpiperidin-4-yl)ethyl]cyclopentyl]acetate
CID 163983017
methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-(1H-pyrazol-4-yloxy)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate
CID 163603973
methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-[4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate
CID 158185097
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-[(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)-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
methyl 2-[(1R,2S)-2-[(1S)-2-(2-ethylimidazol-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-[3-(prop-2-enoylamino)cyclobutyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate
CID 159725124
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 2-[(1R,2S)-2-[(1S)-2-acetamido-1-[1-[[1-[4-cyano-3-[(3-fluoroazetidin-1-yl)methyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate
CID 163853157
[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-(oxetan-3-ylsulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamic acid
CID 146464399

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[4-(dimethylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate?
The IUPAC name of methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[4-(dimethylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate (CID 163534367) is methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[4-(dimethylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate.
What is the SMILES notation for methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[4-(dimethylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate?
The canonical SMILES for methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[4-(dimethylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate is COC(=O)C[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)c4ccc(C(=O)N(C)C)cc4)cc3)C2)CC1.
What is the InChIKey of methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[4-(dimethylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate?
The InChIKey is DVRREAWJVXGLJF-UMXAGEMQSA-N. The full InChI is InChI=1S/C43H55FN4O5S/c1-45(2)42(50)32-11-15-38(16-12-32)54(51,52)39-17-13-37(14-18-39)48-28-31(29-48)27-46-23-19-34(20-24-46)43(30-47-21-6-22-47,35-8-5-9-36(44)26-35)40-10-4-7-33(40)25-41(49)53-3/h5,8-9,11-18,26,31,33-34,40H,4,6-7,10,19-25,27-30H2,1-3H3/t33-,40+,43+/m1/s1.
What are the key properties of methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[4-(dimethylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate?
methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[4-(dimethylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate has a molecular weight of 759.00 g/mol, XLogP of 6.13, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-[4-(dimethylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]acetate is sourced from PubChem (CID 163534367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).