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

C23H34F3N5O4 — CID 163362009

IUPAC(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4,4-dimethylpiperidine-2-carboxamide
SMILESCC1(C)CCN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)[C@H](C(=O)N[C@H](C#N)C[C@@H]2CCNC2=O)C1
InChIInChI=1S/C23H34F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-9-7-22(4,5)11-15(31)18(33)29-14(12-27)10-13-6-8-28-17(13)32/h13-16H,6-11H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t13-,14-,15-,16+/m0/s1
InChIKeyNXIPBCMRTQDNAU-YHUYYLMFSA-N
MW501.55 g/mol
LogP1.63
Rot. Bonds6

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

(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4,4-dimethylpiperidine-2-carboxamide (PubChem CID 163362009) has the molecular formula C23H34F3N5O4 and a molecular weight of 501.55 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4,4-dimethylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4,4-dimethylpiperidine-2-carboxamide
PubChem CID163362009
Molecular FormulaC23H34F3N5O4
Molecular Weight501.55 g/mol
Exact Mass501.26
IUPAC Name(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4,4-dimethylpiperidine-2-carboxamide
SMILESCC1(C)CCN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)[C@H](C(=O)N[C@H](C#N)C[C@@H]2CCNC2=O)C1
InChIInChI=1S/C23H34F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-9-7-22(4,5)11-15(31)18(33)29-14(12-27)10-13-6-8-28-17(13)32/h13-16H,6-11H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t13-,14-,15-,16+/m0/s1
InChIKeyNXIPBCMRTQDNAU-YHUYYLMFSA-N
XLogP1.63
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4,4-dimethylpiperidine-2-carboxamide 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]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4,4-dimethylpiperidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4,4-dimethylpiperidine-2-carboxamide (CID 163362009) is (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4,4-dimethylpiperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4,4-dimethylpiperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4,4-dimethylpiperidine-2-carboxamide is CC1(C)CCN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)[C@H](C(=O)N[C@H](C#N)C[C@@H]2CCNC2=O)C1.
What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4,4-dimethylpiperidine-2-carboxamide?
The InChIKey is NXIPBCMRTQDNAU-YHUYYLMFSA-N. The full InChI is InChI=1S/C23H34F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-9-7-22(4,5)11-15(31)18(33)29-14(12-27)10-13-6-8-28-17(13)32/h13-16H,6-11H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t13-,14-,15-,16+/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4,4-dimethylpiperidine-2-carboxamide?
(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4,4-dimethylpiperidine-2-carboxamide has a molecular weight of 501.55 g/mol, XLogP of 1.63, 6 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]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4,4-dimethylpiperidine-2-carboxamide is sourced from PubChem (CID 163362009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).