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

C28H38FN5O4 — CID 136951713

IUPAC(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-2-carboxamide
SMILESN[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2)CC1
InChIInChI=1S/C28H38FN5O4/c29-16-23(30)18-6-8-20(9-7-18)27(36)34-15-14-22(17-4-2-1-3-5-17)24(34)26(35)31-21-12-10-19(11-13-21)25-32-28(37)38-33-25/h10-13,17-18,20,22-24H,1-9,14-16,30H2,(H,31,35)(H,32,33,37)/t18?,20?,22-,23+,24-/m0/s1
InChIKeyGAGWVPVJQUKALD-OBWQMAAISA-N
MW527.64 g/mol
LogP3.87
Rot. Bonds7

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

(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 136951713) has the molecular formula C28H38FN5O4 and a molecular weight of 527.64 g/mol. Its IUPAC name is (2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-2-carboxamide
PubChem CID136951713
Molecular FormulaC28H38FN5O4
Molecular Weight527.64 g/mol
Exact Mass527.29
IUPAC Name(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-2-carboxamide
SMILESN[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2)CC1
InChIInChI=1S/C28H38FN5O4/c29-16-23(30)18-6-8-20(9-7-18)27(36)34-15-14-22(17-4-2-1-3-5-17)24(34)26(35)31-21-12-10-19(11-13-21)25-32-28(37)38-33-25/h10-13,17-18,20,22-24H,1-9,14-16,30H2,(H,31,35)(H,32,33,37)/t18?,20?,22-,23+,24-/m0/s1
InChIKeyGAGWVPVJQUKALD-OBWQMAAISA-N
XLogP3.87
TPSA134.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.64
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

Ph-D-Dip-Pro-NHBn(4-amidino).TFA
CID 46905279
tert-Butyl trans-4-{cis-2-[3-fluoro-4-(5-oxo-2,5-dihydro-1,2,4-oxazol-3-yl)phenylcarbamoyl]-3-phenylpyrrolidine-1-carbonyl}cyclohexylmethylcarbamate
CID 138805912
(2S,4R)-1-[2-(4-acetamidophenyl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 169551236
(2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-2-carboxamide
CID 90663039
2N-(4-Benzamidinemethyl)-1-[2-Phenylamino-3,3-diphenyl-(2R)-propanoyl]-(2S)-tetrahydro-1H-2-pyrrolecarboxamide;TFA
CID 10143801
[4-[(2S,3S)-2-[(4-cyano-3-fluorophenyl)carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methylcarbamic acid
CID 118088831
[4-[2-[(4-Cyano-3-fluorophenyl)carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methylcarbamic acid
CID 118088834
[4-[(2R,3R)-2-[(4-cyano-3-fluorophenyl)carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methylcarbamic acid
CID 118088837
tert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate
CID 118089587
tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate
CID 118089589
[(1R)-1-[[(1S)-1-[4-[(2S,3S)-2-[[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]carbamoyl]-3-cyclohexylpyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamoyloxy]ethyl] 2-methylpropanoate
CID 118100897
(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide
CID 118266732

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-2-carboxamide (CID 136951713) is (2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-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-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-2-carboxamide is N[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2)CC1.
What is the InChIKey of (2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is GAGWVPVJQUKALD-OBWQMAAISA-N. The full InChI is InChI=1S/C28H38FN5O4/c29-16-23(30)18-6-8-20(9-7-18)27(36)34-15-14-22(17-4-2-1-3-5-17)24(34)26(35)31-21-12-10-19(11-13-21)25-32-28(37)38-33-25/h10-13,17-18,20,22-24H,1-9,14-16,30H2,(H,31,35)(H,32,33,37)/t18?,20?,22-,23+,24-/m0/s1.
What are the key properties of (2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-2-carboxamide?
(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 527.64 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 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-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 136951713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).