methyl 2-[[(1S,3S,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]amino]acetate

C24H32F3N5O5 — CID 170013459

IUPACmethyl 2-[[(1S,3S,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]amino]acetate
SMILESCOC(=O)CN[C@@H]1C(=O)N2C[C@H](C(F)(F)F)C[C@H]2C(=O)N[C@H](C#N)C[C@@H]2C[C@@H](/C=C/CC1(C)C)NC2=O
InChIInChI=1S/C24H32F3N5O5/c1-23(2)6-4-5-15-7-13(20(34)30-15)8-16(10-28)31-21(35)17-9-14(24(25,26)27)12-32(17)22(36)19(23)29-11-18(33)37-3/h4-5,13-17,19,29H,6-9,11-12H2,1-3H3,(H,30,34)(H,31,35)/b5-4+/t13-,14+,15+,16-,17-,19+/m0/s1
InChIKeyHRWLCPJWNMGGPH-YDVDOJFHSA-N
MW527.54 g/mol
LogP0.79
Rot. Bonds3

About methyl 2-[[(1S,3S,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]amino]acetate

methyl 2-[[(1S,3S,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]amino]acetate (PubChem CID 170013459) has the molecular formula C24H32F3N5O5 and a molecular weight of 527.54 g/mol. Its IUPAC name is methyl 2-[[(1S,3S,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]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(1S,3S,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]amino]acetate
PubChem CID170013459
Molecular FormulaC24H32F3N5O5
Molecular Weight527.54 g/mol
Exact Mass527.24
IUPAC Namemethyl 2-[[(1S,3S,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]amino]acetate
SMILESCOC(=O)CN[C@@H]1C(=O)N2C[C@H](C(F)(F)F)C[C@H]2C(=O)N[C@H](C#N)C[C@@H]2C[C@@H](/C=C/CC1(C)C)NC2=O
InChIInChI=1S/C24H32F3N5O5/c1-23(2)6-4-5-15-7-13(20(34)30-15)8-16(10-28)31-21(35)17-9-14(24(25,26)27)12-32(17)22(36)19(23)29-11-18(33)37-3/h4-5,13-17,19,29H,6-9,11-12H2,1-3H3,(H,30,34)(H,31,35)/b5-4+/t13-,14+,15+,16-,17-,19+/m0/s1
InChIKeyHRWLCPJWNMGGPH-YDVDOJFHSA-N
XLogP0.79
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.54
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[(1S,3S,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]amino]acetate with MolForge

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Related Compounds

(1S,3aS,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(difluoromethyl)-2-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-7-methyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide
CID 167424857
(1S,3aS,4S,7R,7aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1-carboxamide
CID 167424979
(1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide
CID 167425174
N-[(1S,3S,6S,7S,12S,16Z,18S)-3-cyano-7,13,13-trimethyl-5,11,20-trioxo-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide
CID 170013064
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
N-[(1S,3S,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]-2,2,2-trifluoroacetamide
CID 170013462
methyl N-[(3S,6S,8R,12S,15E,18S)-3-cyano-17,17-difluoro-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-15-en-12-yl]carbamate
CID 170013502
methyl N-[(1R,3S,6S,8R,12S,14E,17S)-3-cyano-16,16-difluoro-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-14-en-12-yl]carbamate
CID 170013504
methyl N-[(1R,6S,8R,12S,15E,18S)-3-cyano-17,17-difluoro-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-15-en-12-yl]carbamate
CID 170013844
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
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]-2,2,2-trifluoroacetamide
CID 170017420
N-[(3S,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]-2,2,2-trifluoroacetamide
CID 170017897

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S,3S,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]amino]acetate?
The IUPAC name of methyl 2-[[(1S,3S,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]amino]acetate (CID 170013459) is methyl 2-[[(1S,3S,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]amino]acetate.
What is the SMILES notation for methyl 2-[[(1S,3S,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]amino]acetate?
The canonical SMILES for methyl 2-[[(1S,3S,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]amino]acetate is COC(=O)CN[C@@H]1C(=O)N2C[C@H](C(F)(F)F)C[C@H]2C(=O)N[C@H](C#N)C[C@@H]2C[C@@H](/C=C/CC1(C)C)NC2=O.
What is the InChIKey of methyl 2-[[(1S,3S,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]amino]acetate?
The InChIKey is HRWLCPJWNMGGPH-YDVDOJFHSA-N. The full InChI is InChI=1S/C24H32F3N5O5/c1-23(2)6-4-5-15-7-13(20(34)30-15)8-16(10-28)31-21(35)17-9-14(24(25,26)27)12-32(17)22(36)19(23)29-11-18(33)37-3/h4-5,13-17,19,29H,6-9,11-12H2,1-3H3,(H,30,34)(H,31,35)/b5-4+/t13-,14+,15+,16-,17-,19+/m0/s1.
What are the key properties of methyl 2-[[(1S,3S,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]amino]acetate?
methyl 2-[[(1S,3S,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]amino]acetate has a molecular weight of 527.54 g/mol, XLogP of 0.79, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S,3S,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]amino]acetate is sourced from PubChem (CID 170013459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).