(2S,4S)-1-[2-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide

C28H41F3N4O5 — CID 166156686

IUPAC(2S,4S)-1-[2-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide
SMILESC=CC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H]1N(C(=O)C(NC(=O)C(F)(F)F)C2CCCCC2)C[C@@H](C)C1(C)C
InChIInChI=1S/C28H41F3N4O5/c1-5-20(36)19(14-18-12-9-13-32-23(18)37)33-24(38)22-27(3,4)16(2)15-35(22)25(39)21(17-10-7-6-8-11-17)34-26(40)28(29,30)31/h5,16-19,21-22H,1,6-15H2,2-4H3,(H,32,37)(H,33,38)(H,34,40)/t16-,18+,19+,21?,22-/m1/s1
InChIKeyJESQBQZIZUDFKX-PXZISROQSA-N
MW570.65 g/mol
LogP2.64
Rot. Bonds9

About (2S,4S)-1-[2-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide

(2S,4S)-1-[2-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide (PubChem CID 166156686) has the molecular formula C28H41F3N4O5 and a molecular weight of 570.65 g/mol. Its IUPAC name is (2S,4S)-1-[2-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[2-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide
PubChem CID166156686
Molecular FormulaC28H41F3N4O5
Molecular Weight570.65 g/mol
Exact Mass570.30
IUPAC Name(2S,4S)-1-[2-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide
SMILESC=CC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H]1N(C(=O)C(NC(=O)C(F)(F)F)C2CCCCC2)C[C@@H](C)C1(C)C
InChIInChI=1S/C28H41F3N4O5/c1-5-20(36)19(14-18-12-9-13-32-23(18)37)33-24(38)22-27(3,4)16(2)15-35(22)25(39)21(17-10-7-6-8-11-17)34-26(40)28(29,30)31/h5,16-19,21-22H,1,6-15H2,2-4H3,(H,32,37)(H,33,38)(H,34,40)/t16-,18+,19+,21?,22-/m1/s1
InChIKeyJESQBQZIZUDFKX-PXZISROQSA-N
XLogP2.64
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.65
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[2-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide (CID 166156686) is (2S,4S)-1-[2-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[2-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[2-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide is C=CC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H]1N(C(=O)C(NC(=O)C(F)(F)F)C2CCCCC2)C[C@@H](C)C1(C)C.
What is the InChIKey of (2S,4S)-1-[2-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is JESQBQZIZUDFKX-PXZISROQSA-N. The full InChI is InChI=1S/C28H41F3N4O5/c1-5-20(36)19(14-18-12-9-13-32-23(18)37)33-24(38)22-27(3,4)16(2)15-35(22)25(39)21(17-10-7-6-8-11-17)34-26(40)28(29,30)31/h5,16-19,21-22H,1,6-15H2,2-4H3,(H,32,37)(H,33,38)(H,34,40)/t16-,18+,19+,21?,22-/m1/s1.
What are the key properties of (2S,4S)-1-[2-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide?
(2S,4S)-1-[2-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 570.65 g/mol, XLogP of 2.64, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166156686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).