(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-4-methylpentanamide

C22H34F3N5O4 — CID 167213746

IUPAC(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)N(C)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C22H34F3N5O4/c1-12(2)9-15(18(32)28-14(11-26)10-13-7-8-27-17(13)31)30(6)19(33)16(21(3,4)5)29-20(34)22(23,24)25/h12-16H,7-10H2,1-6H3,(H,27,31)(H,28,32)(H,29,34)/t13-,14-,15-,16?/m0/s1
InChIKeyJENVICRRPDLCFY-HEHBBPHXSA-N
MW489.54 g/mol
LogP1.49
Rot. Bonds9

About (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-4-methylpentanamide

(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-4-methylpentanamide (PubChem CID 167213746) has the molecular formula C22H34F3N5O4 and a molecular weight of 489.54 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-4-methylpentanamide
PubChem CID167213746
Molecular FormulaC22H34F3N5O4
Molecular Weight489.54 g/mol
Exact Mass489.26
IUPAC Name(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)N(C)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C22H34F3N5O4/c1-12(2)9-15(18(32)28-14(11-26)10-13-7-8-27-17(13)31)30(6)19(33)16(21(3,4)5)29-20(34)22(23,24)25/h12-16H,7-10H2,1-6H3,(H,27,31)(H,28,32)(H,29,34)/t13-,14-,15-,16?/m0/s1
InChIKeyJENVICRRPDLCFY-HEHBBPHXSA-N
XLogP1.49
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-4-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-4-methylpentanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-4-methylpentanamide (CID 167213746) is (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-4-methylpentanamide is CC(C)C[C@@H](C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)N(C)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C.
What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-4-methylpentanamide?
The InChIKey is JENVICRRPDLCFY-HEHBBPHXSA-N. The full InChI is InChI=1S/C22H34F3N5O4/c1-12(2)9-15(18(32)28-14(11-26)10-13-7-8-27-17(13)31)30(6)19(33)16(21(3,4)5)29-20(34)22(23,24)25/h12-16H,7-10H2,1-6H3,(H,27,31)(H,28,32)(H,29,34)/t13-,14-,15-,16?/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-4-methylpentanamide?
(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-4-methylpentanamide has a molecular weight of 489.54 g/mol, XLogP of 1.49, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-4-methylpentanamide is sourced from PubChem (CID 167213746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).