benzyl N-[(2S)-3-[1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]imidazol-4-yl]-1-amino-1-oxopropan-2-yl]carbamate

C34H36F3N5O4 — CID 70804021

IUPACbenzyl N-[(2S)-3-[1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]imidazol-4-yl]-1-amino-1-oxopropan-2-yl]carbamate
SMILESNC(=O)[C@H](Cc1cn(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3C2C=CC=CC2)cn1)NC(=O)OCc1ccccc1
InChIInChI=1S/C34H36F3N5O4/c35-34(36,37)23-11-14-28-27(15-23)31-26(30(40-28)22-9-5-2-6-10-22)13-12-25(46-31)18-42-17-24(39-20-42)16-29(32(38)43)41-33(44)45-19-21-7-3-1-4-8-21/h1-9,11,14-15,17,20,22,25-26,29-31,40H,10,12-13,16,18-19H2,(H2,38,43)(H,41,44)/t22?,25-,26+,29+,30+,31+/m1/s1
InChIKeyMSQLVJBPQXKKMF-PQXNGHKHSA-N
MW635.69 g/mol
LogP5.69
Rot. Bonds9

About benzyl N-[(2S)-3-[1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]imidazol-4-yl]-1-amino-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-3-[1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]imidazol-4-yl]-1-amino-1-oxopropan-2-yl]carbamate (PubChem CID 70804021) has the molecular formula C34H36F3N5O4 and a molecular weight of 635.69 g/mol. Its IUPAC name is benzyl N-[(2S)-3-[1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]imidazol-4-yl]-1-amino-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-[1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]imidazol-4-yl]-1-amino-1-oxopropan-2-yl]carbamate
PubChem CID70804021
Molecular FormulaC34H36F3N5O4
Molecular Weight635.69 g/mol
Exact Mass635.27
IUPAC Namebenzyl N-[(2S)-3-[1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]imidazol-4-yl]-1-amino-1-oxopropan-2-yl]carbamate
SMILESNC(=O)[C@H](Cc1cn(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3C2C=CC=CC2)cn1)NC(=O)OCc1ccccc1
InChIInChI=1S/C34H36F3N5O4/c35-34(36,37)23-11-14-28-27(15-23)31-26(30(40-28)22-9-5-2-6-10-22)13-12-25(46-31)18-42-17-24(39-20-42)16-29(32(38)43)41-33(44)45-19-21-7-3-1-4-8-21/h1-9,11,14-15,17,20,22,25-26,29-31,40H,10,12-13,16,18-19H2,(H2,38,43)(H,41,44)/t22?,25-,26+,29+,30+,31+/m1/s1
InChIKeyMSQLVJBPQXKKMF-PQXNGHKHSA-N
XLogP5.69
TPSA120.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.69
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze benzyl N-[(2S)-3-[1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]imidazol-4-yl]-1-amino-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-[1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]imidazol-4-yl]-1-amino-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-[1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]imidazol-4-yl]-1-amino-1-oxopropan-2-yl]carbamate (CID 70804021) is benzyl N-[(2S)-3-[1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]imidazol-4-yl]-1-amino-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-[1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]imidazol-4-yl]-1-amino-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-[1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]imidazol-4-yl]-1-amino-1-oxopropan-2-yl]carbamate is NC(=O)[C@H](Cc1cn(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3C2C=CC=CC2)cn1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-3-[1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]imidazol-4-yl]-1-amino-1-oxopropan-2-yl]carbamate?
The InChIKey is MSQLVJBPQXKKMF-PQXNGHKHSA-N. The full InChI is InChI=1S/C34H36F3N5O4/c35-34(36,37)23-11-14-28-27(15-23)31-26(30(40-28)22-9-5-2-6-10-22)13-12-25(46-31)18-42-17-24(39-20-42)16-29(32(38)43)41-33(44)45-19-21-7-3-1-4-8-21/h1-9,11,14-15,17,20,22,25-26,29-31,40H,10,12-13,16,18-19H2,(H2,38,43)(H,41,44)/t22?,25-,26+,29+,30+,31+/m1/s1.
What are the key properties of benzyl N-[(2S)-3-[1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]imidazol-4-yl]-1-amino-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-3-[1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]imidazol-4-yl]-1-amino-1-oxopropan-2-yl]carbamate has a molecular weight of 635.69 g/mol, XLogP of 5.69, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-[1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]imidazol-4-yl]-1-amino-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70804021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).