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

C37H51FN4O4S — CID 146511559

IUPACmethyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-(4-cyclopropylsulfonylphenyl)-3-methylazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
SMILESCOC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2(C)CN(c3ccc(S(=O)(=O)C4CC4)cc3)C2)CC1
InChIInChI=1S/C37H51FN4O4S/c1-36(24-42(25-36)30-10-12-31(13-11-30)47(44,45)32-14-15-32)23-41-20-16-27(17-21-41)37(26-40-18-5-19-40,28-6-3-7-29(38)22-28)33-8-4-9-34(33)39-35(43)46-2/h3,6-7,10-13,22,27,32-34H,4-5,8-9,14-21,23-26H2,1-2H3,(H,39,43)/t33-,34-,37-/m0/s1
InChIKeyLIAWNGIPPNVPIC-YSJNHPSYSA-N
MW666.90 g/mol
LogP5.47
Rot. Bonds11

About methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-(4-cyclopropylsulfonylphenyl)-3-methylazetidin-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-(4-cyclopropylsulfonylphenyl)-3-methylazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (PubChem CID 146511559) has the molecular formula C37H51FN4O4S and a molecular weight of 666.90 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-(4-cyclopropylsulfonylphenyl)-3-methylazetidin-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-(4-cyclopropylsulfonylphenyl)-3-methylazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
PubChem CID146511559
Molecular FormulaC37H51FN4O4S
Molecular Weight666.90 g/mol
Exact Mass666.36
IUPAC Namemethyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-(4-cyclopropylsulfonylphenyl)-3-methylazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
SMILESCOC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2(C)CN(c3ccc(S(=O)(=O)C4CC4)cc3)C2)CC1
InChIInChI=1S/C37H51FN4O4S/c1-36(24-42(25-36)30-10-12-31(13-11-30)47(44,45)32-14-15-32)23-41-20-16-27(17-21-41)37(26-40-18-5-19-40,28-6-3-7-29(38)22-28)33-8-4-9-34(33)39-35(43)46-2/h3,6-7,10-13,22,27,32-34H,4-5,8-9,14-21,23-26H2,1-2H3,(H,39,43)/t33-,34-,37-/m0/s1
InChIKeyLIAWNGIPPNVPIC-YSJNHPSYSA-N
XLogP5.47
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.90
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-(4-cyclopropylsulfonylphenyl)-3-methylazetidin-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-(4-cyclopropylsulfonylphenyl)-3-methylazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (CID 146511559) is methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-(4-cyclopropylsulfonylphenyl)-3-methylazetidin-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-(4-cyclopropylsulfonylphenyl)-3-methylazetidin-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-(4-cyclopropylsulfonylphenyl)-3-methylazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate is COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2(C)CN(c3ccc(S(=O)(=O)C4CC4)cc3)C2)CC1.
What is the InChIKey of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-(4-cyclopropylsulfonylphenyl)-3-methylazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?
The InChIKey is LIAWNGIPPNVPIC-YSJNHPSYSA-N. The full InChI is InChI=1S/C37H51FN4O4S/c1-36(24-42(25-36)30-10-12-31(13-11-30)47(44,45)32-14-15-32)23-41-20-16-27(17-21-41)37(26-40-18-5-19-40,28-6-3-7-29(38)22-28)33-8-4-9-34(33)39-35(43)46-2/h3,6-7,10-13,22,27,32-34H,4-5,8-9,14-21,23-26H2,1-2H3,(H,39,43)/t33-,34-,37-/m0/s1.
What are the key properties of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-(4-cyclopropylsulfonylphenyl)-3-methylazetidin-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-(4-cyclopropylsulfonylphenyl)-3-methylazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate has a molecular weight of 666.90 g/mol, XLogP of 5.47, 11 rotatable bonds, 1 hydrogen bond donors, and 7 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-(4-cyclopropylsulfonylphenyl)-3-methylazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate is sourced from PubChem (CID 146511559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).