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

C27H39F3N4O5 — CID 166157081

About (2S,4S)-1-[2-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-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-oxopyrrolidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide (PubChem CID 166157081) has the molecular formula C27H39F3N4O5 and a molecular weight of 556.63 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-oxopyrrolidin-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-oxopyrrolidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 166157081
• Molecular Formula: C27H39F3N4O5
• Molecular Weight: 556.63 g/mol
• Exact Mass: 556.29
• 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-oxopyrrolidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide
• SMILES: C=CC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1N(C(=O)C(NC(=O)C(F)(F)F)C2CCCCC2)C[C@@H](C)C1(C)C
• InChI: InChI=1S/C27H39F3N4O5/c1-5-19(35)18(13-17-11-12-31-22(17)36)32-23(37)21-26(3,4)15(2)14-34(21)24(38)20(16-9-7-6-8-10-16)33-25(39)27(28,29)30/h5,15-18,20-21H,1,6-14H2,2-4H3,(H,31,36)(H,32,37)(H,33,39)/t15-,17+,18+,20?,21-/m1/s1
• InChIKey: OCOWPNQMKFTEQC-ZVDCKZPBSA-N
• XLogP: 2.25
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.63
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

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-oxopyrrolidin-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-oxopyrrolidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide (CID 166157081) is (2S,4S)-1-[2-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-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-oxopyrrolidin-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-oxopyrrolidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide is C=CC(=O)[C@H](C[C@@H]1CCNC1=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-oxopyrrolidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is OCOWPNQMKFTEQC-ZVDCKZPBSA-N. The full InChI is InChI=1S/C27H39F3N4O5/c1-5-19(35)18(13-17-11-12-31-22(17)36)32-23(37)21-26(3,4)15(2)14-34(21)24(38)20(16-9-7-6-8-10-16)33-25(39)27(28,29)30/h5,15-18,20-21H,1,6-14H2,2-4H3,(H,31,36)(H,32,37)(H,33,39)/t15-,17+,18+,20?,21-/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-oxopyrrolidin-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-oxopyrrolidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 556.63 g/mol, XLogP of 2.25, 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-oxopyrrolidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166157081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).