tert-butyl 4-[[(2S)-1-methoxy-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-1-oxopropan-2-yl]carbamoyl]-4-methylazepane-1-carboxylate

C38H42F3N3O6 — CID 177292291

IUPACtert-butyl 4-[[(2S)-1-methoxy-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-1-oxopropan-2-yl]carbamoyl]-4-methylazepane-1-carboxylate
SMILESCOC(=O)[C@H](Cc1cccc2c(-c3c(C(F)(F)F)c4ccccc4n(C)c3=O)cccc12)NC(=O)C1(C)CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C38H42F3N3O6/c1-36(2,3)50-35(48)44-20-11-18-37(4,19-21-44)34(47)42-28(33(46)49-6)22-23-12-9-15-25-24(23)14-10-16-26(25)30-31(38(39,40)41)27-13-7-8-17-29(27)43(5)32(30)45/h7-10,12-17,28H,11,18-22H2,1-6H3,(H,42,47)/t28-,37?/m0/s1
InChIKeySLIGFPZUYDBRJV-NJJKIRBJSA-N
MW693.76 g/mol
LogP7.01
Rot. Bonds6

About tert-butyl 4-[[(2S)-1-methoxy-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-1-oxopropan-2-yl]carbamoyl]-4-methylazepane-1-carboxylate

tert-butyl 4-[[(2S)-1-methoxy-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-1-oxopropan-2-yl]carbamoyl]-4-methylazepane-1-carboxylate (PubChem CID 177292291) has the molecular formula C38H42F3N3O6 and a molecular weight of 693.76 g/mol. Its IUPAC name is tert-butyl 4-[[(2S)-1-methoxy-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-1-oxopropan-2-yl]carbamoyl]-4-methylazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2S)-1-methoxy-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-1-oxopropan-2-yl]carbamoyl]-4-methylazepane-1-carboxylate
PubChem CID177292291
Molecular FormulaC38H42F3N3O6
Molecular Weight693.76 g/mol
Exact Mass693.30
IUPAC Nametert-butyl 4-[[(2S)-1-methoxy-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-1-oxopropan-2-yl]carbamoyl]-4-methylazepane-1-carboxylate
SMILESCOC(=O)[C@H](Cc1cccc2c(-c3c(C(F)(F)F)c4ccccc4n(C)c3=O)cccc12)NC(=O)C1(C)CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C38H42F3N3O6/c1-36(2,3)50-35(48)44-20-11-18-37(4,19-21-44)34(47)42-28(33(46)49-6)22-23-12-9-15-25-24(23)14-10-16-26(25)30-31(38(39,40)41)27-13-7-8-17-29(27)43(5)32(30)45/h7-10,12-17,28H,11,18-22H2,1-6H3,(H,42,47)/t28-,37?/m0/s1
InChIKeySLIGFPZUYDBRJV-NJJKIRBJSA-N
XLogP7.01
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.76
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[(2S)-1-methoxy-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-1-oxopropan-2-yl]carbamoyl]-4-methylazepane-1-carboxylate with MolForge

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Related Compounds

(2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]cyclohexanecarbonyl]amino]propanoic acid
CID 177292102
(2S)-2-[[4-(3,3-difluoroazetidin-1-yl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
CID 177291902
(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
CID 170588522
methyl (2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[(1S)-1-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]propanoate
CID 177027611
methyl (2S)-3-[5-(3-methyl-2,4-dioxoquinazolin-1-yl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170588742
tert-butyl 4-methyl-4-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidine-1-carboxylate
CID 22248290
(2S)-2-[[2,6-difluoro-3-(3-methyl-2-pyridinyl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
CID 170587532
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-oxo-2,3-dihydroinden-4-yl)propanoate
CID 177027533
tert-butyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]piperazine-1-carboxylate
CID 170883717
tert-butyl 4-[(3-carbamoylphenyl)carbamoyl]-4-methylpiperidine-1-carboxylate
CID 71911196
methyl (2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxycyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 102517152
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[6-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
CID 170587598

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S)-1-methoxy-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-1-oxopropan-2-yl]carbamoyl]-4-methylazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2S)-1-methoxy-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-1-oxopropan-2-yl]carbamoyl]-4-methylazepane-1-carboxylate (CID 177292291) is tert-butyl 4-[[(2S)-1-methoxy-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-1-oxopropan-2-yl]carbamoyl]-4-methylazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2S)-1-methoxy-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-1-oxopropan-2-yl]carbamoyl]-4-methylazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2S)-1-methoxy-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-1-oxopropan-2-yl]carbamoyl]-4-methylazepane-1-carboxylate is COC(=O)[C@H](Cc1cccc2c(-c3c(C(F)(F)F)c4ccccc4n(C)c3=O)cccc12)NC(=O)C1(C)CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[(2S)-1-methoxy-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-1-oxopropan-2-yl]carbamoyl]-4-methylazepane-1-carboxylate?
The InChIKey is SLIGFPZUYDBRJV-NJJKIRBJSA-N. The full InChI is InChI=1S/C38H42F3N3O6/c1-36(2,3)50-35(48)44-20-11-18-37(4,19-21-44)34(47)42-28(33(46)49-6)22-23-12-9-15-25-24(23)14-10-16-26(25)30-31(38(39,40)41)27-13-7-8-17-29(27)43(5)32(30)45/h7-10,12-17,28H,11,18-22H2,1-6H3,(H,42,47)/t28-,37?/m0/s1.
What are the key properties of tert-butyl 4-[[(2S)-1-methoxy-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-1-oxopropan-2-yl]carbamoyl]-4-methylazepane-1-carboxylate?
tert-butyl 4-[[(2S)-1-methoxy-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-1-oxopropan-2-yl]carbamoyl]-4-methylazepane-1-carboxylate has a molecular weight of 693.76 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2S)-1-methoxy-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-1-oxopropan-2-yl]carbamoyl]-4-methylazepane-1-carboxylate is sourced from PubChem (CID 177292291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).