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

C26H39F3N4O5 — CID 166157220

IUPAC(2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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@@H](NC(=O)C(F)(F)F)C(C)(C)C)C[C@@H](C)C1(C)C
InChIInChI=1S/C26H39F3N4O5/c1-8-17(34)16(12-15-10-9-11-30-20(15)35)31-21(36)19-25(6,7)14(2)13-33(19)22(37)18(24(3,4)5)32-23(38)26(27,28)29/h8,14-16,18-19H,1,9-13H2,2-7H3,(H,30,35)(H,31,36)(H,32,38)/t14-,15+,16+,18-,19-/m1/s1
InChIKeyBKYNNRXJTKIPTC-WHEVEAIOSA-N
MW544.62 g/mol
LogP2.11
Rot. Bonds8

About (2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide (PubChem CID 166157220) has the molecular formula C26H39F3N4O5 and a molecular weight of 544.62 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide
PubChem CID166157220
Molecular FormulaC26H39F3N4O5
Molecular Weight544.62 g/mol
Exact Mass544.29
IUPAC Name(2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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@@H](NC(=O)C(F)(F)F)C(C)(C)C)C[C@@H](C)C1(C)C
InChIInChI=1S/C26H39F3N4O5/c1-8-17(34)16(12-15-10-9-11-30-20(15)35)31-21(36)19-25(6,7)14(2)13-33(19)22(37)18(24(3,4)5)32-23(38)26(27,28)29/h8,14-16,18-19H,1,9-13H2,2-7H3,(H,30,35)(H,31,36)(H,32,38)/t14-,15+,16+,18-,19-/m1/s1
InChIKeyBKYNNRXJTKIPTC-WHEVEAIOSA-N
XLogP2.11
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.62
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide (CID 166157220) is (2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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@@H](NC(=O)C(F)(F)F)C(C)(C)C)C[C@@H](C)C1(C)C.
What is the InChIKey of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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 BKYNNRXJTKIPTC-WHEVEAIOSA-N. The full InChI is InChI=1S/C26H39F3N4O5/c1-8-17(34)16(12-15-10-9-11-30-20(15)35)31-21(36)19-25(6,7)14(2)13-33(19)22(37)18(24(3,4)5)32-23(38)26(27,28)29/h8,14-16,18-19H,1,9-13H2,2-7H3,(H,30,35)(H,31,36)(H,32,38)/t14-,15+,16+,18-,19-/m1/s1.
What are the key properties of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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 544.62 g/mol, XLogP of 2.11, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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 166157220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).