methyl N-[(2S)-1-[(2S,4R)-2-[3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-oxoprop-1-en-2-yl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C23H32F3N5O5 — CID 166891492

IUPACmethyl N-[(2S)-1-[(2S,4R)-2-[3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-oxoprop-1-en-2-yl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=C(C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)[C@@H]1C[C@@H](C(F)(F)F)CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C
InChIInChI=1S/C23H32F3N5O5/c1-12(18(32)29-15(10-27)8-13-6-7-28-19(13)33)16-9-14(23(24,25)26)11-31(16)20(34)17(22(2,3)4)30-21(35)36-5/h13-17H,1,6-9,11H2,2-5H3,(H,28,33)(H,29,32)(H,30,35)/t13-,14+,15-,16-,17+/m0/s1
InChIKeyQWBJRBRNGMYCEG-BQJWPVKWSA-N
MW515.53 g/mol
LogP1.63
Rot. Bonds7

About methyl N-[(2S)-1-[(2S,4R)-2-[3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-oxoprop-1-en-2-yl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4R)-2-[3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-oxoprop-1-en-2-yl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 166891492) has the molecular formula C23H32F3N5O5 and a molecular weight of 515.53 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4R)-2-[3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-oxoprop-1-en-2-yl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S,4R)-2-[3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-oxoprop-1-en-2-yl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID166891492
Molecular FormulaC23H32F3N5O5
Molecular Weight515.53 g/mol
Exact Mass515.24
IUPAC Namemethyl N-[(2S)-1-[(2S,4R)-2-[3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-oxoprop-1-en-2-yl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=C(C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)[C@@H]1C[C@@H](C(F)(F)F)CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C
InChIInChI=1S/C23H32F3N5O5/c1-12(18(32)29-15(10-27)8-13-6-7-28-19(13)33)16-9-14(23(24,25)26)11-31(16)20(34)17(22(2,3)4)30-21(35)36-5/h13-17H,1,6-9,11H2,2-5H3,(H,28,33)(H,29,32)(H,30,35)/t13-,14+,15-,16-,17+/m0/s1
InChIKeyQWBJRBRNGMYCEG-BQJWPVKWSA-N
XLogP1.63
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.53
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-1-[(2S,4R)-2-[3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-oxoprop-1-en-2-yl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]prop-2-enamide
CID 166891548
methyl N-[(1S,6S,8R,12S,15E,17S)-3-cyano-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-15-en-12-yl]carbamate
CID 170013422
methyl N-[(1S,3S,6S,8R,12S,16E,18S)-3-cyano-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]carbamate
CID 170017419

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4R)-2-[3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-oxoprop-1-en-2-yl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S,4R)-2-[3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-oxoprop-1-en-2-yl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 166891492) is methyl N-[(2S)-1-[(2S,4R)-2-[3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-oxoprop-1-en-2-yl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S,4R)-2-[3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-oxoprop-1-en-2-yl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S,4R)-2-[3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-oxoprop-1-en-2-yl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=C(C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)[C@@H]1C[C@@H](C(F)(F)F)CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S,4R)-2-[3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-oxoprop-1-en-2-yl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is QWBJRBRNGMYCEG-BQJWPVKWSA-N. The full InChI is InChI=1S/C23H32F3N5O5/c1-12(18(32)29-15(10-27)8-13-6-7-28-19(13)33)16-9-14(23(24,25)26)11-31(16)20(34)17(22(2,3)4)30-21(35)36-5/h13-17H,1,6-9,11H2,2-5H3,(H,28,33)(H,29,32)(H,30,35)/t13-,14+,15-,16-,17+/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S,4R)-2-[3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-oxoprop-1-en-2-yl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S,4R)-2-[3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-oxoprop-1-en-2-yl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 515.53 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S,4R)-2-[3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-oxoprop-1-en-2-yl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 166891492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).