(2S,4S)-N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)-4-methylpyrrolidine-2-carboxamide

C23H32FN3O3 — CID 177221945

IUPAC(2S,4S)-N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)-4-methylpyrrolidine-2-carboxamide
SMILESC[C@H]1C[C@@H](C(=O)N[C@@H](CCC2CCCCC2)C(N)=O)N(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C23H32FN3O3/c1-15-13-20(27(14-15)23(30)17-8-10-18(24)11-9-17)22(29)26-19(21(25)28)12-7-16-5-3-2-4-6-16/h8-11,15-16,19-20H,2-7,12-14H2,1H3,(H2,25,28)(H,26,29)/t15-,19-,20-/m0/s1
InChIKeyIEAZMZQFIIKMCQ-YSSFQJQWSA-N
MW417.53 g/mol
LogP3.01
Rot. Bonds7

About (2S,4S)-N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)-4-methylpyrrolidine-2-carboxamide

(2S,4S)-N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)-4-methylpyrrolidine-2-carboxamide (PubChem CID 177221945) has the molecular formula C23H32FN3O3 and a molecular weight of 417.53 g/mol. Its IUPAC name is (2S,4S)-N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)-4-methylpyrrolidine-2-carboxamide
PubChem CID177221945
Molecular FormulaC23H32FN3O3
Molecular Weight417.53 g/mol
Exact Mass417.24
IUPAC Name(2S,4S)-N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)-4-methylpyrrolidine-2-carboxamide
SMILESC[C@H]1C[C@@H](C(=O)N[C@@H](CCC2CCCCC2)C(N)=O)N(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C23H32FN3O3/c1-15-13-20(27(14-15)23(30)17-8-10-18(24)11-9-17)22(29)26-19(21(25)28)12-7-16-5-3-2-4-6-16/h8-11,15-16,19-20H,2-7,12-14H2,1H3,(H2,25,28)(H,26,29)/t15-,19-,20-/m0/s1
InChIKeyIEAZMZQFIIKMCQ-YSSFQJQWSA-N
XLogP3.01
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)-4-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)-4-methylpyrrolidine-2-carboxamide (CID 177221945) is (2S,4S)-N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)-4-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)-4-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)-4-methylpyrrolidine-2-carboxamide is C[C@H]1C[C@@H](C(=O)N[C@@H](CCC2CCCCC2)C(N)=O)N(C(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (2S,4S)-N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)-4-methylpyrrolidine-2-carboxamide?
The InChIKey is IEAZMZQFIIKMCQ-YSSFQJQWSA-N. The full InChI is InChI=1S/C23H32FN3O3/c1-15-13-20(27(14-15)23(30)17-8-10-18(24)11-9-17)22(29)26-19(21(25)28)12-7-16-5-3-2-4-6-16/h8-11,15-16,19-20H,2-7,12-14H2,1H3,(H2,25,28)(H,26,29)/t15-,19-,20-/m0/s1.
What are the key properties of (2S,4S)-N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)-4-methylpyrrolidine-2-carboxamide?
(2S,4S)-N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)-4-methylpyrrolidine-2-carboxamide has a molecular weight of 417.53 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 177221945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).