(2S)-N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide

C17H24F3N5O4 — CID 169283850

IUPAC(2S)-N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)NCC(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C17H24F3N5O4/c1-16(2,3)12(25-15(29)17(18,19)20)14(28)23-8-11(26)24-10(7-21)6-9-4-5-22-13(9)27/h9-10,12H,4-6,8H2,1-3H3,(H,22,27)(H,23,28)(H,24,26)(H,25,29)/t9-,10-,12+/m0/s1
InChIKeyRVHITLYHKIPUJM-JBLDHEPKSA-N
MW419.40 g/mol
LogP-0.27
Rot. Bonds7

About (2S)-N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide

(2S)-N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (PubChem CID 169283850) has the molecular formula C17H24F3N5O4 and a molecular weight of 419.40 g/mol. Its IUPAC name is (2S)-N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
PubChem CID169283850
Molecular FormulaC17H24F3N5O4
Molecular Weight419.40 g/mol
Exact Mass419.18
IUPAC Name(2S)-N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)NCC(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C17H24F3N5O4/c1-16(2,3)12(25-15(29)17(18,19)20)14(28)23-8-11(26)24-10(7-21)6-9-4-5-22-13(9)27/h9-10,12H,4-6,8H2,1-3H3,(H,22,27)(H,23,28)(H,24,26)(H,25,29)/t9-,10-,12+/m0/s1
InChIKeyRVHITLYHKIPUJM-JBLDHEPKSA-N
XLogP-0.27
TPSA140.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide with MolForge

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Related Compounds

Ibuzatrelvir
CID 163362000
WO2021250648, Example 1
CID 162396372
(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 163362007
WO2021250648, Example 12
CID 162396381
WO2021250648, Example 80
CID 162396444
US11351149, Example 77
CID 165112402
US11351149, Example 95
CID 165112406
(2S)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 168679328
(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-4-methylpentanamide
CID 167213807
(6S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 168870655
(1S,2S,5R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169194204
WO2021250648, Example 77
CID 162396441

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The IUPAC name of (2S)-N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (CID 169283850) is (2S)-N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide.
What is the SMILES notation for (2S)-N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The canonical SMILES for (2S)-N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)NCC(=O)N[C@H](C#N)C[C@@H]1CCNC1=O.
What is the InChIKey of (2S)-N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The InChIKey is RVHITLYHKIPUJM-JBLDHEPKSA-N. The full InChI is InChI=1S/C17H24F3N5O4/c1-16(2,3)12(25-15(29)17(18,19)20)14(28)23-8-11(26)24-10(7-21)6-9-4-5-22-13(9)27/h9-10,12H,4-6,8H2,1-3H3,(H,22,27)(H,23,28)(H,24,26)(H,25,29)/t9-,10-,12+/m0/s1.
What are the key properties of (2S)-N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
(2S)-N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide has a molecular weight of 419.40 g/mol, XLogP of -0.27, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide is sourced from PubChem (CID 169283850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).