[(2S,4S)-2-cyano-4-fluoro-1-[2-[[(1S,3S)-1,2,2-trimethyl-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]pyrrolidin-1-ium-1-yl]methanesulfonic acid

C22H35FN5O5S+ — CID 87403125

IUPAC[(2S,4S)-2-cyano-4-fluoro-1-[2-[[(1S,3S)-1,2,2-trimethyl-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]pyrrolidin-1-ium-1-yl]methanesulfonic acid
SMILESCC(C)c1nc(C[C@@H]2CC[C@](C)(NCC(=O)[N+]3(CS(=O)(=O)O)C[C@@H](F)C[C@H]3C#N)C2(C)C)no1
InChIInChI=1S/C22H34FN5O5S/c1-14(2)20-26-18(27-33-20)8-15-6-7-22(5,21(15,3)4)25-11-19(29)28(13-34(30,31)32)12-16(23)9-17(28)10-24/h14-17,25H,6-9,11-13H2,1-5H3/p+1/t15-,16-,17-,22-,28?/m0/s1
InChIKeyLXDOZUNBCQKVLH-JVPLWYIOSA-O
MW500.62 g/mol
LogP2.34
Rot. Bonds8

About [(2S,4S)-2-cyano-4-fluoro-1-[2-[[(1S,3S)-1,2,2-trimethyl-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]pyrrolidin-1-ium-1-yl]methanesulfonic acid

[(2S,4S)-2-cyano-4-fluoro-1-[2-[[(1S,3S)-1,2,2-trimethyl-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]pyrrolidin-1-ium-1-yl]methanesulfonic acid (PubChem CID 87403125) has the molecular formula C22H35FN5O5S+ and a molecular weight of 500.62 g/mol. Its IUPAC name is [(2S,4S)-2-cyano-4-fluoro-1-[2-[[(1S,3S)-1,2,2-trimethyl-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]pyrrolidin-1-ium-1-yl]methanesulfonic acid.

Molecular Properties

Compound Name[(2S,4S)-2-cyano-4-fluoro-1-[2-[[(1S,3S)-1,2,2-trimethyl-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]pyrrolidin-1-ium-1-yl]methanesulfonic acid
PubChem CID87403125
Molecular FormulaC22H35FN5O5S+
Molecular Weight500.62 g/mol
Exact Mass500.23
IUPAC Name[(2S,4S)-2-cyano-4-fluoro-1-[2-[[(1S,3S)-1,2,2-trimethyl-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]pyrrolidin-1-ium-1-yl]methanesulfonic acid
SMILESCC(C)c1nc(C[C@@H]2CC[C@](C)(NCC(=O)[N+]3(CS(=O)(=O)O)C[C@@H](F)C[C@H]3C#N)C2(C)C)no1
InChIInChI=1S/C22H34FN5O5S/c1-14(2)20-26-18(27-33-20)8-15-6-7-22(5,21(15,3)4)25-11-19(29)28(13-34(30,31)32)12-16(23)9-17(28)10-24/h14-17,25H,6-9,11-13H2,1-5H3/p+1/t15-,16-,17-,22-,28?/m0/s1
InChIKeyLXDOZUNBCQKVLH-JVPLWYIOSA-O
XLogP2.34
TPSA146.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(2S,4S)-2-cyano-4-fluoro-1-[2-[[(1S,3S)-1,2,2-trimethyl-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]pyrrolidin-1-ium-1-yl]methanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-cyano-4-fluoro-1-[2-[[(1S,3S)-1,2,2-trimethyl-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]pyrrolidin-1-ium-1-yl]methanesulfonic acid?
The IUPAC name of [(2S,4S)-2-cyano-4-fluoro-1-[2-[[(1S,3S)-1,2,2-trimethyl-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]pyrrolidin-1-ium-1-yl]methanesulfonic acid (CID 87403125) is [(2S,4S)-2-cyano-4-fluoro-1-[2-[[(1S,3S)-1,2,2-trimethyl-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]pyrrolidin-1-ium-1-yl]methanesulfonic acid.
What is the SMILES notation for [(2S,4S)-2-cyano-4-fluoro-1-[2-[[(1S,3S)-1,2,2-trimethyl-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]pyrrolidin-1-ium-1-yl]methanesulfonic acid?
The canonical SMILES for [(2S,4S)-2-cyano-4-fluoro-1-[2-[[(1S,3S)-1,2,2-trimethyl-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]pyrrolidin-1-ium-1-yl]methanesulfonic acid is CC(C)c1nc(C[C@@H]2CC[C@](C)(NCC(=O)[N+]3(CS(=O)(=O)O)C[C@@H](F)C[C@H]3C#N)C2(C)C)no1.
What is the InChIKey of [(2S,4S)-2-cyano-4-fluoro-1-[2-[[(1S,3S)-1,2,2-trimethyl-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]pyrrolidin-1-ium-1-yl]methanesulfonic acid?
The InChIKey is LXDOZUNBCQKVLH-JVPLWYIOSA-O. The full InChI is InChI=1S/C22H34FN5O5S/c1-14(2)20-26-18(27-33-20)8-15-6-7-22(5,21(15,3)4)25-11-19(29)28(13-34(30,31)32)12-16(23)9-17(28)10-24/h14-17,25H,6-9,11-13H2,1-5H3/p+1/t15-,16-,17-,22-,28?/m0/s1.
What are the key properties of [(2S,4S)-2-cyano-4-fluoro-1-[2-[[(1S,3S)-1,2,2-trimethyl-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]pyrrolidin-1-ium-1-yl]methanesulfonic acid?
[(2S,4S)-2-cyano-4-fluoro-1-[2-[[(1S,3S)-1,2,2-trimethyl-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]pyrrolidin-1-ium-1-yl]methanesulfonic acid has a molecular weight of 500.62 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-cyano-4-fluoro-1-[2-[[(1S,3S)-1,2,2-trimethyl-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]pyrrolidin-1-ium-1-yl]methanesulfonic acid is sourced from PubChem (CID 87403125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).