(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidine-2-carboxamide

C29H40FN5O3 — CID 118100951

IUPAC(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidine-2-carboxamide
SMILESCc1noc(-c2ccc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)cc2)n1
InChIInChI=1S/C29H40FN5O3/c1-18-32-28(38-34-18)21-11-13-23(14-12-21)33-27(36)26-24(19-5-3-2-4-6-19)15-16-35(26)29(37)22-9-7-20(8-10-22)25(31)17-30/h11-14,19-20,22,24-26H,2-10,15-17,31H2,1H3,(H,33,36)/t20?,22?,24-,25+,26-/m0/s1
InChIKeyZRSISDRVTFGIBF-MIAJOLFISA-N
MW525.67 g/mol
LogP4.88
Rot. Bonds7

About (2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidine-2-carboxamide

(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 118100951) has the molecular formula C29H40FN5O3 and a molecular weight of 525.67 g/mol. Its IUPAC name is (2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidine-2-carboxamide
PubChem CID118100951
Molecular FormulaC29H40FN5O3
Molecular Weight525.67 g/mol
Exact Mass525.31
IUPAC Name(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidine-2-carboxamide
SMILESCc1noc(-c2ccc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)cc2)n1
InChIInChI=1S/C29H40FN5O3/c1-18-32-28(38-34-18)21-11-13-23(14-12-21)33-27(36)26-24(19-5-3-2-4-6-19)15-16-35(26)29(37)22-9-7-20(8-10-22)25(31)17-30/h11-14,19-20,22,24-26H,2-10,15-17,31H2,1H3,(H,33,36)/t20?,22?,24-,25+,26-/m0/s1
InChIKeyZRSISDRVTFGIBF-MIAJOLFISA-N
XLogP4.88
TPSA114.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.67
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidine-2-carboxamide (CID 118100951) is (2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidine-2-carboxamide is Cc1noc(-c2ccc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)cc2)n1.
What is the InChIKey of (2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is ZRSISDRVTFGIBF-MIAJOLFISA-N. The full InChI is InChI=1S/C29H40FN5O3/c1-18-32-28(38-34-18)21-11-13-23(14-12-21)33-27(36)26-24(19-5-3-2-4-6-19)15-16-35(26)29(37)22-9-7-20(8-10-22)25(31)17-30/h11-14,19-20,22,24-26H,2-10,15-17,31H2,1H3,(H,33,36)/t20?,22?,24-,25+,26-/m0/s1.
What are the key properties of (2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidine-2-carboxamide?
(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 525.67 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118100951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).