[(1S)-2-fluoro-1-[4-[(2R,3S)-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamic acid

C28H37FN6O6 — CID 136931739

IUPAC[(1S)-2-fluoro-1-[4-[(2R,3S)-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamic acid
SMILESO=C(O)N[C@H](CF)C1CCC(C(=O)N2CC[C@H](N3CCCCC3)[C@@H]2C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2)CC1
InChIInChI=1S/C28H37FN6O6/c29-16-21(31-27(38)39)17-4-6-19(7-5-17)26(37)35-15-12-22(34-13-2-1-3-14-34)23(35)25(36)30-20-10-8-18(9-11-20)24-32-28(40)41-33-24/h8-11,17,19,21-23,31H,1-7,12-16H2,(H,30,36)(H,38,39)(H,32,33,40)/t17?,19?,21-,22+,23-/m1/s1
InChIKeyHOIMXHZQAHZVPW-UBUBJHQJSA-N
MW572.64 g/mol
LogP2.84
Rot. Bonds8

About [(1S)-2-fluoro-1-[4-[(2R,3S)-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamic acid

[(1S)-2-fluoro-1-[4-[(2R,3S)-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamic acid (PubChem CID 136931739) has the molecular formula C28H37FN6O6 and a molecular weight of 572.64 g/mol. Its IUPAC name is [(1S)-2-fluoro-1-[4-[(2R,3S)-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-2-fluoro-1-[4-[(2R,3S)-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamic acid
PubChem CID136931739
Molecular FormulaC28H37FN6O6
Molecular Weight572.64 g/mol
Exact Mass572.28
IUPAC Name[(1S)-2-fluoro-1-[4-[(2R,3S)-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamic acid
SMILESO=C(O)N[C@H](CF)C1CCC(C(=O)N2CC[C@H](N3CCCCC3)[C@@H]2C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2)CC1
InChIInChI=1S/C28H37FN6O6/c29-16-21(31-27(38)39)17-4-6-19(7-5-17)26(37)35-15-12-22(34-13-2-1-3-14-34)23(35)25(36)30-20-10-8-18(9-11-20)24-32-28(40)41-33-24/h8-11,17,19,21-23,31H,1-7,12-16H2,(H,30,36)(H,38,39)(H,32,33,40)/t17?,19?,21-,22+,23-/m1/s1
InChIKeyHOIMXHZQAHZVPW-UBUBJHQJSA-N
XLogP2.84
TPSA160.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.64
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-fluoro-1-[4-[(2R,3S)-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamic acid?
The IUPAC name of [(1S)-2-fluoro-1-[4-[(2R,3S)-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamic acid (CID 136931739) is [(1S)-2-fluoro-1-[4-[(2R,3S)-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamic acid.
What is the SMILES notation for [(1S)-2-fluoro-1-[4-[(2R,3S)-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamic acid?
The canonical SMILES for [(1S)-2-fluoro-1-[4-[(2R,3S)-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamic acid is O=C(O)N[C@H](CF)C1CCC(C(=O)N2CC[C@H](N3CCCCC3)[C@@H]2C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2)CC1.
What is the InChIKey of [(1S)-2-fluoro-1-[4-[(2R,3S)-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamic acid?
The InChIKey is HOIMXHZQAHZVPW-UBUBJHQJSA-N. The full InChI is InChI=1S/C28H37FN6O6/c29-16-21(31-27(38)39)17-4-6-19(7-5-17)26(37)35-15-12-22(34-13-2-1-3-14-34)23(35)25(36)30-20-10-8-18(9-11-20)24-32-28(40)41-33-24/h8-11,17,19,21-23,31H,1-7,12-16H2,(H,30,36)(H,38,39)(H,32,33,40)/t17?,19?,21-,22+,23-/m1/s1.
What are the key properties of [(1S)-2-fluoro-1-[4-[(2R,3S)-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamic acid?
[(1S)-2-fluoro-1-[4-[(2R,3S)-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamic acid has a molecular weight of 572.64 g/mol, XLogP of 2.84, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-fluoro-1-[4-[(2R,3S)-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamic acid is sourced from PubChem (CID 136931739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).