[(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

C35H47FN4O5S — CID 146464399

IUPAC[(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
SMILESO=C(O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4COC4)cc3)C2)CC1
InChIInChI=1S/C35H47FN4O5S/c36-28-5-1-4-27(18-28)35(24-39-14-3-15-39,32-6-2-7-33(32)37-34(41)42)26-12-16-38(17-13-26)19-25-20-40(21-25)29-8-10-30(11-9-29)46(43,44)31-22-45-23-31/h1,4-5,8-11,18,25-26,31-33,37H,2-3,6-7,12-17,19-24H2,(H,41,42)/t32-,33-,35-/m0/s1
InChIKeyMYSFLOMOYYNAMJ-BVPJJHLOSA-N
MW654.85 g/mol
LogP4.23
Rot. Bonds11

About [(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

[(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 (PubChem CID 146464399) has the molecular formula C35H47FN4O5S and a molecular weight of 654.85 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID146464399
Molecular FormulaC35H47FN4O5S
Molecular Weight654.85 g/mol
Exact Mass654.33
IUPAC Name[(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
SMILESO=C(O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4COC4)cc3)C2)CC1
InChIInChI=1S/C35H47FN4O5S/c36-28-5-1-4-27(18-28)35(24-39-14-3-15-39,32-6-2-7-33(32)37-34(41)42)26-12-16-38(17-13-26)19-25-20-40(21-25)29-8-10-30(11-9-29)46(43,44)31-22-45-23-31/h1,4-5,8-11,18,25-26,31-33,37H,2-3,6-7,12-17,19-24H2,(H,41,42)/t32-,33-,35-/m0/s1
InChIKeyMYSFLOMOYYNAMJ-BVPJJHLOSA-N
XLogP4.23
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.85
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4COC4)cc3)C2)CC1.
What is the InChIKey of [(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?
The InChIKey is MYSFLOMOYYNAMJ-BVPJJHLOSA-N. The full InChI is InChI=1S/C35H47FN4O5S/c36-28-5-1-4-27(18-28)35(24-39-14-3-15-39,32-6-2-7-33(32)37-34(41)42)26-12-16-38(17-13-26)19-25-20-40(21-25)29-8-10-30(11-9-29)46(43,44)31-22-45-23-31/h1,4-5,8-11,18,25-26,31-33,37H,2-3,6-7,12-17,19-24H2,(H,41,42)/t32-,33-,35-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 654.85 g/mol, XLogP of 4.23, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 146464399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).