methyl N-[(10R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;2,2,2-trifluoroacetic acid

C32H30ClF3N8O6 — CID 155514138

IUPACmethyl N-[(10R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1cc-2ccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H29ClN8O4.C2HF3O2/c1-18-4-3-5-24(35-28(40)11-6-20-14-21(31)7-10-27(20)39-17-33-37-38-39)26-15-19(12-13-32-26)23-9-8-22(34-30(42)43-2)16-25(23)36-29(18)41;3-2(4,5)1(6)7/h6-18,24H,3-5H2,1-2H3,(H,34,42)(H,35,40)(H,36,41);(H,6,7)/b11-6+;/t18-,24+;/m1./s1
InChIKeyWKNDZZIEMLYFSY-CGIXLJNTSA-N
MW715.09 g/mol
LogP5.82
Rot. Bonds5

About methyl N-[(10R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;2,2,2-trifluoroacetic acid

methyl N-[(10R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 155514138) has the molecular formula C32H30ClF3N8O6 and a molecular weight of 715.09 g/mol. Its IUPAC name is methyl N-[(10R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl N-[(10R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID155514138
Molecular FormulaC32H30ClF3N8O6
Molecular Weight715.09 g/mol
Exact Mass714.19
IUPAC Namemethyl N-[(10R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1cc-2ccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H29ClN8O4.C2HF3O2/c1-18-4-3-5-24(35-28(40)11-6-20-14-21(31)7-10-27(20)39-17-33-37-38-39)26-15-19(12-13-32-26)23-9-8-22(34-30(42)43-2)16-25(23)36-29(18)41;3-2(4,5)1(6)7/h6-18,24H,3-5H2,1-2H3,(H,34,42)(H,35,40)(H,36,41);(H,6,7)/b11-6+;/t18-,24+;/m1./s1
InChIKeyWKNDZZIEMLYFSY-CGIXLJNTSA-N
XLogP5.82
TPSA190.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.09
LogP ≤ 55.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl N-[(10R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(10R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl N-[(10R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;2,2,2-trifluoroacetic acid (CID 155514138) is methyl N-[(10R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl N-[(10R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl N-[(10R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;2,2,2-trifluoroacetic acid is COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1cc-2ccn1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl N-[(10R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is WKNDZZIEMLYFSY-CGIXLJNTSA-N. The full InChI is InChI=1S/C30H29ClN8O4.C2HF3O2/c1-18-4-3-5-24(35-28(40)11-6-20-14-21(31)7-10-27(20)39-17-33-37-38-39)26-15-19(12-13-32-26)23-9-8-22(34-30(42)43-2)16-25(23)36-29(18)41;3-2(4,5)1(6)7/h6-18,24H,3-5H2,1-2H3,(H,34,42)(H,35,40)(H,36,41);(H,6,7)/b11-6+;/t18-,24+;/m1./s1.
What are the key properties of methyl N-[(10R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;2,2,2-trifluoroacetic acid?
methyl N-[(10R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 715.09 g/mol, XLogP of 5.82, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(10R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155514138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).