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

C21H32F3N5O4 — CID 167213711

IUPAC(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C21H32F3N5O4/c1-11(2)8-14(17(31)27-13(10-25)9-12-6-7-26-16(12)30)28-18(32)15(20(3,4)5)29-19(33)21(22,23)24/h11-15H,6-9H2,1-5H3,(H,26,30)(H,27,31)(H,28,32)(H,29,33)/t12-,13-,14-,15+/m0/s1
InChIKeyORJKNOIFJMPQRU-ZQDZILKHSA-N
MW475.51 g/mol
LogP1.15
Rot. Bonds9

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

(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-methylpentanamide (PubChem CID 167213711) has the molecular formula C21H32F3N5O4 and a molecular weight of 475.51 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-methylpentanamide
PubChem CID167213711
Molecular FormulaC21H32F3N5O4
Molecular Weight475.51 g/mol
Exact Mass475.24
IUPAC Name(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C21H32F3N5O4/c1-11(2)8-14(17(31)27-13(10-25)9-12-6-7-26-16(12)30)28-18(32)15(20(3,4)5)29-19(33)21(22,23)24/h11-15H,6-9H2,1-5H3,(H,26,30)(H,27,31)(H,28,32)(H,29,33)/t12-,13-,14-,15+/m0/s1
InChIKeyORJKNOIFJMPQRU-ZQDZILKHSA-N
XLogP1.15
TPSA140.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-methylpentanamide (CID 167213711) is (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O.
What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-methylpentanamide?
The InChIKey is ORJKNOIFJMPQRU-ZQDZILKHSA-N. The full InChI is InChI=1S/C21H32F3N5O4/c1-11(2)8-14(17(31)27-13(10-25)9-12-6-7-26-16(12)30)28-18(32)15(20(3,4)5)29-19(33)21(22,23)24/h11-15H,6-9H2,1-5H3,(H,26,30)(H,27,31)(H,28,32)(H,29,33)/t12-,13-,14-,15+/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-methylpentanamide?
(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-methylpentanamide has a molecular weight of 475.51 g/mol, XLogP of 1.15, 9 rotatable bonds, 4 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-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 167213711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).