(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-dimethyl-2-[(4,4,4-trifluoro-3-methylbutanoyl)amino]pentanamide

C19H29F3N4O3 — CID 162396396

IUPAC(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-dimethyl-2-[(4,4,4-trifluoro-3-methylbutanoyl)amino]pentanamide
SMILESCC(CC(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C(F)(F)F
InChIInChI=1S/C19H29F3N4O3/c1-11(19(20,21)22)7-15(27)26-14(9-18(2,3)4)17(29)25-13(10-23)8-12-5-6-24-16(12)28/h11-14H,5-9H2,1-4H3,(H,24,28)(H,25,29)(H,26,27)/t11?,12-,13-,14-/m0/s1
InChIKeyAVXMSJDOTUAXAI-LNIMBWABSA-N
MW418.46 g/mol
LogP2.03
Rot. Bonds8

About (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-dimethyl-2-[(4,4,4-trifluoro-3-methylbutanoyl)amino]pentanamide

(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-dimethyl-2-[(4,4,4-trifluoro-3-methylbutanoyl)amino]pentanamide (PubChem CID 162396396) has the molecular formula C19H29F3N4O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-dimethyl-2-[(4,4,4-trifluoro-3-methylbutanoyl)amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-dimethyl-2-[(4,4,4-trifluoro-3-methylbutanoyl)amino]pentanamide
PubChem CID162396396
Molecular FormulaC19H29F3N4O3
Molecular Weight418.46 g/mol
Exact Mass418.22
IUPAC Name(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-dimethyl-2-[(4,4,4-trifluoro-3-methylbutanoyl)amino]pentanamide
SMILESCC(CC(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C(F)(F)F
InChIInChI=1S/C19H29F3N4O3/c1-11(19(20,21)22)7-15(27)26-14(9-18(2,3)4)17(29)25-13(10-23)8-12-5-6-24-16(12)28/h11-14H,5-9H2,1-4H3,(H,24,28)(H,25,29)(H,26,27)/t11?,12-,13-,14-/m0/s1
InChIKeyAVXMSJDOTUAXAI-LNIMBWABSA-N
XLogP2.03
TPSA111.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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]-4,4-dimethyl-2-[(4,4,4-trifluoro-3-methylbutanoyl)amino]pentanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-dimethyl-2-[(4,4,4-trifluoro-3-methylbutanoyl)amino]pentanamide (CID 162396396) is (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-dimethyl-2-[(4,4,4-trifluoro-3-methylbutanoyl)amino]pentanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-dimethyl-2-[(4,4,4-trifluoro-3-methylbutanoyl)amino]pentanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-dimethyl-2-[(4,4,4-trifluoro-3-methylbutanoyl)amino]pentanamide is CC(CC(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C(F)(F)F.
What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-dimethyl-2-[(4,4,4-trifluoro-3-methylbutanoyl)amino]pentanamide?
The InChIKey is AVXMSJDOTUAXAI-LNIMBWABSA-N. The full InChI is InChI=1S/C19H29F3N4O3/c1-11(19(20,21)22)7-15(27)26-14(9-18(2,3)4)17(29)25-13(10-23)8-12-5-6-24-16(12)28/h11-14H,5-9H2,1-4H3,(H,24,28)(H,25,29)(H,26,27)/t11?,12-,13-,14-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-dimethyl-2-[(4,4,4-trifluoro-3-methylbutanoyl)amino]pentanamide?
(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-dimethyl-2-[(4,4,4-trifluoro-3-methylbutanoyl)amino]pentanamide has a molecular weight of 418.46 g/mol, XLogP of 2.03, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-dimethyl-2-[(4,4,4-trifluoro-3-methylbutanoyl)amino]pentanamide is sourced from PubChem (CID 162396396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).