(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-3-piperidin-1-ylpyrrolidine-2-carboxamide

C27H37FN6O4 — CID 136951712

IUPAC(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-3-piperidin-1-ylpyrrolidine-2-carboxamide
SMILESN[C@H](CF)C1CCC(C(=O)N2CC[C@@H](N3CCCCC3)[C@H]2C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2)CC1
InChIInChI=1S/C27H37FN6O4/c28-16-21(29)17-4-6-19(7-5-17)26(36)34-15-12-22(33-13-2-1-3-14-33)23(34)25(35)30-20-10-8-18(9-11-20)24-31-27(37)38-32-24/h8-11,17,19,21-23H,1-7,12-16,29H2,(H,30,35)(H,31,32,37)/t17?,19?,21-,22-,23+/m1/s1
InChIKeyNNVWURPIJLYPIS-TVLHDJBCSA-N
MW528.63 g/mol
LogP2.53
Rot. Bonds7

About (2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-3-piperidin-1-ylpyrrolidine-2-carboxamide

(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-3-piperidin-1-ylpyrrolidine-2-carboxamide (PubChem CID 136951712) has the molecular formula C27H37FN6O4 and a molecular weight of 528.63 g/mol. Its IUPAC name is (2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-3-piperidin-1-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-3-piperidin-1-ylpyrrolidine-2-carboxamide
PubChem CID136951712
Molecular FormulaC27H37FN6O4
Molecular Weight528.63 g/mol
Exact Mass528.29
IUPAC Name(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-3-piperidin-1-ylpyrrolidine-2-carboxamide
SMILESN[C@H](CF)C1CCC(C(=O)N2CC[C@@H](N3CCCCC3)[C@H]2C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2)CC1
InChIInChI=1S/C27H37FN6O4/c28-16-21(29)17-4-6-19(7-5-17)26(36)34-15-12-22(33-13-2-1-3-14-33)23(34)25(35)30-20-10-8-18(9-11-20)24-31-27(37)38-32-24/h8-11,17,19,21-23H,1-7,12-16,29H2,(H,30,35)(H,31,32,37)/t17?,19?,21-,22-,23+/m1/s1
InChIKeyNNVWURPIJLYPIS-TVLHDJBCSA-N
XLogP2.53
TPSA137.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-3-piperidin-1-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-3-piperidin-1-ylpyrrolidine-2-carboxamide (CID 136951712) is (2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-3-piperidin-1-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-3-piperidin-1-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-3-piperidin-1-ylpyrrolidine-2-carboxamide is 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 (2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-3-piperidin-1-ylpyrrolidine-2-carboxamide?
The InChIKey is NNVWURPIJLYPIS-TVLHDJBCSA-N. The full InChI is InChI=1S/C27H37FN6O4/c28-16-21(29)17-4-6-19(7-5-17)26(36)34-15-12-22(33-13-2-1-3-14-33)23(34)25(35)30-20-10-8-18(9-11-20)24-31-27(37)38-32-24/h8-11,17,19,21-23H,1-7,12-16,29H2,(H,30,35)(H,31,32,37)/t17?,19?,21-,22-,23+/m1/s1.
What are the key properties of (2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-3-piperidin-1-ylpyrrolidine-2-carboxamide?
(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-3-piperidin-1-ylpyrrolidine-2-carboxamide has a molecular weight of 528.63 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-3-piperidin-1-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 136951712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).