tert-butyl 4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C35H48F3N7O4 — CID 169159725

IUPACtert-butyl 4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2nc(C3=CCN(C(=O)OC(C)(C)C)CC3)nc3ccc(C(F)(F)F)cc23)C1=O
InChIInChI=1S/C35H48F3N7O4/c1-20(46)39-27-19-23(43-33(2,3)4)9-11-28(27)45-17-14-26(31(45)47)41-30-24-18-22(35(36,37)38)8-10-25(24)40-29(42-30)21-12-15-44(16-13-21)32(48)49-34(5,6)7/h8,10,12,18,23,26-28,43H,9,11,13-17,19H2,1-7H3,(H,39,46)(H,40,41,42)/t23-,26+,27-,28+/m1/s1
InChIKeyKBXDGKSKYQGEAB-COMWGTSQSA-N
MW687.81 g/mol
LogP5.50
Rot. Bonds6

About tert-butyl 4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 169159725) has the molecular formula C35H48F3N7O4 and a molecular weight of 687.81 g/mol. Its IUPAC name is tert-butyl 4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID169159725
Molecular FormulaC35H48F3N7O4
Molecular Weight687.81 g/mol
Exact Mass687.37
IUPAC Nametert-butyl 4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2nc(C3=CCN(C(=O)OC(C)(C)C)CC3)nc3ccc(C(F)(F)F)cc23)C1=O
InChIInChI=1S/C35H48F3N7O4/c1-20(46)39-27-19-23(43-33(2,3)4)9-11-28(27)45-17-14-26(31(45)47)41-30-24-18-22(35(36,37)38)8-10-25(24)40-29(42-30)21-12-15-44(16-13-21)32(48)49-34(5,6)7/h8,10,12,18,23,26-28,43H,9,11,13-17,19H2,1-7H3,(H,39,46)(H,40,41,42)/t23-,26+,27-,28+/m1/s1
InChIKeyKBXDGKSKYQGEAB-COMWGTSQSA-N
XLogP5.50
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.81
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]piperidine-1-carboxylate
CID 169159749
N-[(1R,2S)-2-[(3S)-3-[[2-(3-aminopropyl)-6-(trifluoromethyl)quinazolin-4-yl]amino]-2-oxopyrrolidin-1-yl]-5-[methyl(propan-2-yl)amino]cyclohexyl]acetamide
CID 170129382
(3S)-1-[(1S,2S,4R)-4-(tert-butylamino)-2-propan-2-ylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
CID 177125054
[(1R,3R,4S)-3-acetamido-4-[(3S)-2-oxo-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamic acid
CID 68567110
N-[(1R,2S,5R)-2-[(3S)-3-[[1-hydroxy-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]-2-oxopyrrolidin-1-yl]-5-(propan-2-ylamino)cyclohexyl]acetamide
CID 59218282
1-[(1S,2R,4R)-4-(tert-butylamino)-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
CID 68766261
N-[4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]cyclohexyl]-4-[4-[4-[2-[[(2S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]methylamino]ethoxy]cyclohexyl]oxybutanoylamino]cyclohexane-1-carboxamide
CID 170129032
N-[(1S,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[[1-hydroxy-6-(trifluoromethyl)quinazolin-4-ylidene]amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide
CID 68569489
(2S,3S)-N-[2-[4-[4-[[4-[4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]piperidine-1-carbonyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
CID 169159752
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
N-[(1R,2S,5R)-5-(tert-butylamino)-2-[3-[(2-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexyl]acetamide
CID 130226495
tert-butyl N-[(1R,3R,4S)-3-acetamido-4-[3-[[1-hydroxy-6-(trifluoromethyl)quinazolin-4-ylidene]amino]-2-oxopyrrolidin-1-yl]cyclohexyl]carbamate
CID 68563738

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 169159725) is tert-butyl 4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2nc(C3=CCN(C(=O)OC(C)(C)C)CC3)nc3ccc(C(F)(F)F)cc23)C1=O.
What is the InChIKey of tert-butyl 4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is KBXDGKSKYQGEAB-COMWGTSQSA-N. The full InChI is InChI=1S/C35H48F3N7O4/c1-20(46)39-27-19-23(43-33(2,3)4)9-11-28(27)45-17-14-26(31(45)47)41-30-24-18-22(35(36,37)38)8-10-25(24)40-29(42-30)21-12-15-44(16-13-21)32(48)49-34(5,6)7/h8,10,12,18,23,26-28,43H,9,11,13-17,19H2,1-7H3,(H,39,46)(H,40,41,42)/t23-,26+,27-,28+/m1/s1.
What are the key properties of tert-butyl 4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 687.81 g/mol, XLogP of 5.50, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 169159725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).