tert-butyl 4-[[3-chloro-4-[4-[(2R)-2-[[4-[5-[3-(dimethylamino)-1,1,2,2-tetrafluoro-3-oxopropyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxobutyl]phenyl]-2-methylbenzoyl]amino]piperidine-1-carboxylate

C54H67ClF4N8O8 — CID 159612515

IUPACtert-butyl 4-[[3-chloro-4-[4-[(2R)-2-[[4-[5-[3-(dimethylamino)-1,1,2,2-tetrafluoro-3-oxopropyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxobutyl]phenyl]-2-methylbenzoyl]amino]piperidine-1-carboxylate
SMILESCc1c(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)ccc(-c2ccc(C[C@H](CC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)C(=O)Nc3ccc(-c4n[nH]c(C(F)(F)C(F)(F)C(=O)N(C)C)n4)cc3)cc2)c1Cl
InChIInChI=1S/C54H67ClF4N8O8/c1-31-40(46(70)62-39-24-26-67(27-25-39)50(73)75-52(5,6)7)22-23-41(43(31)55)34-14-10-32(11-15-34)28-37(29-42(68)35-16-12-33(13-17-35)30-60-49(72)74-51(2,3)4)45(69)61-38-20-18-36(19-21-38)44-63-47(65-64-44)53(56,57)54(58,59)48(71)66(8)9/h10-11,14-15,18-23,33,35,37,39H,12-13,16-17,24-30H2,1-9H3,(H,60,72)(H,61,69)(H,62,70)(H,63,64,65)/t33?,35?,37-/m1/s1
InChIKeyMMWLMEVPUJXXBO-VJYMSVBNSA-N
MW1067.62 g/mol
LogP10.13
Rot. Bonds16

About tert-butyl 4-[[3-chloro-4-[4-[(2R)-2-[[4-[5-[3-(dimethylamino)-1,1,2,2-tetrafluoro-3-oxopropyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxobutyl]phenyl]-2-methylbenzoyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[3-chloro-4-[4-[(2R)-2-[[4-[5-[3-(dimethylamino)-1,1,2,2-tetrafluoro-3-oxopropyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxobutyl]phenyl]-2-methylbenzoyl]amino]piperidine-1-carboxylate (PubChem CID 159612515) has the molecular formula C54H67ClF4N8O8 and a molecular weight of 1067.62 g/mol. Its IUPAC name is tert-butyl 4-[[3-chloro-4-[4-[(2R)-2-[[4-[5-[3-(dimethylamino)-1,1,2,2-tetrafluoro-3-oxopropyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxobutyl]phenyl]-2-methylbenzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-chloro-4-[4-[(2R)-2-[[4-[5-[3-(dimethylamino)-1,1,2,2-tetrafluoro-3-oxopropyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxobutyl]phenyl]-2-methylbenzoyl]amino]piperidine-1-carboxylate
PubChem CID159612515
Molecular FormulaC54H67ClF4N8O8
Molecular Weight1067.62 g/mol
Exact Mass1066.47
IUPAC Nametert-butyl 4-[[3-chloro-4-[4-[(2R)-2-[[4-[5-[3-(dimethylamino)-1,1,2,2-tetrafluoro-3-oxopropyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxobutyl]phenyl]-2-methylbenzoyl]amino]piperidine-1-carboxylate
SMILESCc1c(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)ccc(-c2ccc(C[C@H](CC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)C(=O)Nc3ccc(-c4n[nH]c(C(F)(F)C(F)(F)C(=O)N(C)C)n4)cc3)cc2)c1Cl
InChIInChI=1S/C54H67ClF4N8O8/c1-31-40(46(70)62-39-24-26-67(27-25-39)50(73)75-52(5,6)7)22-23-41(43(31)55)34-14-10-32(11-15-34)28-37(29-42(68)35-16-12-33(13-17-35)30-60-49(72)74-51(2,3)4)45(69)61-38-20-18-36(19-21-38)44-63-47(65-64-44)53(56,57)54(58,59)48(71)66(8)9/h10-11,14-15,18-23,33,35,37,39H,12-13,16-17,24-30H2,1-9H3,(H,60,72)(H,61,69)(H,62,70)(H,63,64,65)/t33?,35?,37-/m1/s1
InChIKeyMMWLMEVPUJXXBO-VJYMSVBNSA-N
XLogP10.13
TPSA205.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001067.62
LogP ≤ 510.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[3-chloro-4-[4-[(2R)-2-[[4-[5-[3-(dimethylamino)-1,1,2,2-tetrafluoro-3-oxopropyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxobutyl]phenyl]-2-methylbenzoyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[3-methyl-4-[4-[(2R)-2-[(2-methyl-3H-benzimidazol-5-yl)carbamoyl]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxobutyl]phenyl]benzoyl]amino]piperidine-1-carboxylate
CID 147828580
3-[3-[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid
CID 122528190
tert-butyl 4-[2-[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]phenyl]-2-oxoethyl]piperidine-1-carboxylate
CID 159060513
tert-butyl 4-[[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 158863260
tert-butyl 4-[[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-[[2-(2-methylpropyl)-3H-indol-6-yl]carbamoyl]-4-oxobutyl]phenyl]benzoyl]amino]piperidine-1-carboxylate
CID 161142508
tert-butyl (3R)-3-[2-[3-chloro-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate
CID 158254417
tert-butyl 4-[[2-fluoro-3-methoxy-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylate
CID 123610404
tert-butyl 4-[[2-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylate
CID 123496188
4-[4-[(2S)-3-[4-[5-(2-carboxy-1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazol-3-yl]anilino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-2-fluorobenzoic acid
CID 122528276
(3R)-3-[[4-[4-[(2S)-3-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]pyrrolidine-1-carboxylic acid
CID 122528614
6-methyl-5-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]pyridine-2-carboxylic acid
CID 162230487
tert-butyl N-[[4-[(3R)-3-[[4-[4-[4-(dimethylamino)-3-[(dimethylamino)methyl]butanoyl]-2-methylphenyl]phenyl]methyl]-4-oxo-4-[4-(3H-1,2,4-triazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
CID 160785459

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-chloro-4-[4-[(2R)-2-[[4-[5-[3-(dimethylamino)-1,1,2,2-tetrafluoro-3-oxopropyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxobutyl]phenyl]-2-methylbenzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-chloro-4-[4-[(2R)-2-[[4-[5-[3-(dimethylamino)-1,1,2,2-tetrafluoro-3-oxopropyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxobutyl]phenyl]-2-methylbenzoyl]amino]piperidine-1-carboxylate (CID 159612515) is tert-butyl 4-[[3-chloro-4-[4-[(2R)-2-[[4-[5-[3-(dimethylamino)-1,1,2,2-tetrafluoro-3-oxopropyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxobutyl]phenyl]-2-methylbenzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-chloro-4-[4-[(2R)-2-[[4-[5-[3-(dimethylamino)-1,1,2,2-tetrafluoro-3-oxopropyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxobutyl]phenyl]-2-methylbenzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-chloro-4-[4-[(2R)-2-[[4-[5-[3-(dimethylamino)-1,1,2,2-tetrafluoro-3-oxopropyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxobutyl]phenyl]-2-methylbenzoyl]amino]piperidine-1-carboxylate is Cc1c(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)ccc(-c2ccc(C[C@H](CC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)C(=O)Nc3ccc(-c4n[nH]c(C(F)(F)C(F)(F)C(=O)N(C)C)n4)cc3)cc2)c1Cl.
What is the InChIKey of tert-butyl 4-[[3-chloro-4-[4-[(2R)-2-[[4-[5-[3-(dimethylamino)-1,1,2,2-tetrafluoro-3-oxopropyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxobutyl]phenyl]-2-methylbenzoyl]amino]piperidine-1-carboxylate?
The InChIKey is MMWLMEVPUJXXBO-VJYMSVBNSA-N. The full InChI is InChI=1S/C54H67ClF4N8O8/c1-31-40(46(70)62-39-24-26-67(27-25-39)50(73)75-52(5,6)7)22-23-41(43(31)55)34-14-10-32(11-15-34)28-37(29-42(68)35-16-12-33(13-17-35)30-60-49(72)74-51(2,3)4)45(69)61-38-20-18-36(19-21-38)44-63-47(65-64-44)53(56,57)54(58,59)48(71)66(8)9/h10-11,14-15,18-23,33,35,37,39H,12-13,16-17,24-30H2,1-9H3,(H,60,72)(H,61,69)(H,62,70)(H,63,64,65)/t33?,35?,37-/m1/s1.
What are the key properties of tert-butyl 4-[[3-chloro-4-[4-[(2R)-2-[[4-[5-[3-(dimethylamino)-1,1,2,2-tetrafluoro-3-oxopropyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxobutyl]phenyl]-2-methylbenzoyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[3-chloro-4-[4-[(2R)-2-[[4-[5-[3-(dimethylamino)-1,1,2,2-tetrafluoro-3-oxopropyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxobutyl]phenyl]-2-methylbenzoyl]amino]piperidine-1-carboxylate has a molecular weight of 1067.62 g/mol, XLogP of 10.13, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-chloro-4-[4-[(2R)-2-[[4-[5-[3-(dimethylamino)-1,1,2,2-tetrafluoro-3-oxopropyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxobutyl]phenyl]-2-methylbenzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 159612515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).