methyl N-[4-[5-chloro-2-[(1S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-1H-imidazol-4-yl]phenyl]carbamate;2,2,2-trifluoroacetic acid

C35H33Cl2F3N10O7 — CID 24764688

IUPACmethyl N-[4-[5-chloro-2-[(1S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-1H-imidazol-4-yl]phenyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)Nc1ccc(-c2nc([C@H](Cc3cccc(C(=O)N4CCOCC4)c3)NC(=O)NCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H32Cl2N10O5.C2HF3O2/c1-49-33(48)38-25-8-5-21(6-9-25)28-29(35)41-30(40-28)26(16-20-3-2-4-22(15-20)31(46)44-11-13-50-14-12-44)39-32(47)36-18-23-17-24(34)7-10-27(23)45-19-37-42-43-45;3-2(4,5)1(6)7/h2-10,15,17,19,26H,11-14,16,18H2,1H3,(H,38,48)(H,40,41)(H2,36,39,47);(H,6,7)/t26-;/m0./s1
InChIKeyIXNZWJYKBONBAS-SNYZSRNZSA-N
MW833.61 g/mol
LogP5.43
Rot. Bonds10

About methyl N-[4-[5-chloro-2-[(1S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-1H-imidazol-4-yl]phenyl]carbamate;2,2,2-trifluoroacetic acid

methyl N-[4-[5-chloro-2-[(1S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-1H-imidazol-4-yl]phenyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 24764688) has the molecular formula C35H33Cl2F3N10O7 and a molecular weight of 833.61 g/mol. Its IUPAC name is methyl N-[4-[5-chloro-2-[(1S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-1H-imidazol-4-yl]phenyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl N-[4-[5-chloro-2-[(1S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-1H-imidazol-4-yl]phenyl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID24764688
Molecular FormulaC35H33Cl2F3N10O7
Molecular Weight833.61 g/mol
Exact Mass832.19
IUPAC Namemethyl N-[4-[5-chloro-2-[(1S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-1H-imidazol-4-yl]phenyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)Nc1ccc(-c2nc([C@H](Cc3cccc(C(=O)N4CCOCC4)c3)NC(=O)NCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H32Cl2N10O5.C2HF3O2/c1-49-33(48)38-25-8-5-21(6-9-25)28-29(35)41-30(40-28)26(16-20-3-2-4-22(15-20)31(46)44-11-13-50-14-12-44)39-32(47)36-18-23-17-24(34)7-10-27(23)45-19-37-42-43-45;3-2(4,5)1(6)7/h2-10,15,17,19,26H,11-14,16,18H2,1H3,(H,38,48)(H,40,41)(H2,36,39,47);(H,6,7)/t26-;/m0./s1
InChIKeyIXNZWJYKBONBAS-SNYZSRNZSA-N
XLogP5.43
TPSA218.58 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.61
LogP ≤ 55.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze methyl N-[4-[5-chloro-2-[(1S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-1H-imidazol-4-yl]phenyl]carbamate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

Methyl [(7s)-7-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-2-Oxo-1,2,3,4,5,6,7,9-Octahydro-11,8-(Azeno)-1,9-Benzodiazacyclotridecin-14-Yl]carbamate
CID 53341037
Methyl (4-{4-Chloro-2-[(1s)-1-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-3-(Morpholin-4-Yl)-3-Oxopropyl]-1h-Imidazol-5-Yl}phenyl)carbamate
CID 57976227
Methyl [(4s,8s)-8-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-4-Methyl-2-Oxo-1,3,4,5,6,7,8,10-Octahydro-2h-12,9-(Azeno)-1,10-Benzodiazacyclotetradecin-15-Yl]carbamate
CID 66743646
ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-2-carboxylate
CID 68253213
Methyl [(11s)-11-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-6-Fluoro-2-Oxo-1,3,4,10,11,13-Hexahydro-2h-5,9:15,12-Di(Azeno)-1,13-Benzodiazacycloheptadecin-18-Yl]carbamate
CID 91666660
Methyl [(3r,7s)-7-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-3-Ethyl-2-Oxo-1,2,3,4,5,6,7,9-Octahydro-11,8-(Azeno)-1,9-Benzodiazacyclotridecin-14-Yl]carbamate
CID 137348814
Methyl (4-{4-Chloro-2-[(1s)-1-({3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]propanoyl}amino)-2-Phenylethyl]-1h-Imidazol-5-Yl}phenyl)carbamate
CID 24765713
Methyl (4-{4-Chloro-2-[(1s)-1-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-2-Phenylethyl]-1h-Imidazol-5-Yl}phenyl)carbamate
CID 57976401
Onadeca-1(18),2,4,6,16(19)-pentaen-5-YL)carbamate
CID 66744599
methyl N-[4-[5-chloro-2-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1H-imidazol-4-yl]phenyl]carbamate
CID 57976412
methyl N-[4-[2-[(1S)-3-(4-acetylpiperazin-1-yl)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate
CID 59158230
methyl N-[(12E,15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate
CID 66743824

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[5-chloro-2-[(1S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-1H-imidazol-4-yl]phenyl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl N-[4-[5-chloro-2-[(1S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-1H-imidazol-4-yl]phenyl]carbamate;2,2,2-trifluoroacetic acid (CID 24764688) is methyl N-[4-[5-chloro-2-[(1S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-1H-imidazol-4-yl]phenyl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl N-[4-[5-chloro-2-[(1S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-1H-imidazol-4-yl]phenyl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl N-[4-[5-chloro-2-[(1S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-1H-imidazol-4-yl]phenyl]carbamate;2,2,2-trifluoroacetic acid is COC(=O)Nc1ccc(-c2nc([C@H](Cc3cccc(C(=O)N4CCOCC4)c3)NC(=O)NCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl N-[4-[5-chloro-2-[(1S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-1H-imidazol-4-yl]phenyl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is IXNZWJYKBONBAS-SNYZSRNZSA-N. The full InChI is InChI=1S/C33H32Cl2N10O5.C2HF3O2/c1-49-33(48)38-25-8-5-21(6-9-25)28-29(35)41-30(40-28)26(16-20-3-2-4-22(15-20)31(46)44-11-13-50-14-12-44)39-32(47)36-18-23-17-24(34)7-10-27(23)45-19-37-42-43-45;3-2(4,5)1(6)7/h2-10,15,17,19,26H,11-14,16,18H2,1H3,(H,38,48)(H,40,41)(H2,36,39,47);(H,6,7)/t26-;/m0./s1.
What are the key properties of methyl N-[4-[5-chloro-2-[(1S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-1H-imidazol-4-yl]phenyl]carbamate;2,2,2-trifluoroacetic acid?
methyl N-[4-[5-chloro-2-[(1S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-1H-imidazol-4-yl]phenyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 833.61 g/mol, XLogP of 5.43, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[5-chloro-2-[(1S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoylamino]-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-1H-imidazol-4-yl]phenyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24764688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).