tert-butyl (2S,5S)-2-methyl-5-[4-[4-[2-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

C42H50N6O4 — CID 58498902

IUPACtert-butyl (2S,5S)-2-methyl-5-[4-[4-[2-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILESC[C@H]1CC[C@@H](C2=NC=C(c3ccc(-c4ccc5nc(-c6cnc([C@@H]7CC[C@H](C)N7C(=O)OC(C)(C)C)[nH]6)ccc5c4)cc3)C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C42H50N6O4/c1-25-9-19-36(47(25)39(49)51-41(3,4)5)34-22-31(23-43-34)28-13-11-27(12-14-28)29-15-17-32-30(21-29)16-18-33(45-32)35-24-44-38(46-35)37-20-10-26(2)48(37)40(50)52-42(6,7)8/h11-18,21,23-26,36-37H,9-10,19-20,22H2,1-8H3,(H,44,46)/t25-,26-,36-,37-/m0/s1
InChIKeyBJDSLUJLVMFHSF-LHGFLNTFSA-N
MW702.90 g/mol
LogP9.73
Rot. Bonds5

About tert-butyl (2S,5S)-2-methyl-5-[4-[4-[2-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S,5S)-2-methyl-5-[4-[4-[2-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58498902) has the molecular formula C42H50N6O4 and a molecular weight of 702.90 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-methyl-5-[4-[4-[2-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-2-methyl-5-[4-[4-[2-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
PubChem CID58498902
Molecular FormulaC42H50N6O4
Molecular Weight702.90 g/mol
Exact Mass702.39
IUPAC Nametert-butyl (2S,5S)-2-methyl-5-[4-[4-[2-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILESC[C@H]1CC[C@@H](C2=NC=C(c3ccc(-c4ccc5nc(-c6cnc([C@@H]7CC[C@H](C)N7C(=O)OC(C)(C)C)[nH]6)ccc5c4)cc3)C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C42H50N6O4/c1-25-9-19-36(47(25)39(49)51-41(3,4)5)34-22-31(23-43-34)28-13-11-27(12-14-28)29-15-17-32-30(21-29)16-18-33(45-32)35-24-44-38(46-35)37-20-10-26(2)48(37)40(50)52-42(6,7)8/h11-18,21,23-26,36-37H,9-10,19-20,22H2,1-8H3,(H,44,46)/t25-,26-,36-,37-/m0/s1
InChIKeyBJDSLUJLVMFHSF-LHGFLNTFSA-N
XLogP9.73
TPSA113.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.90
LogP ≤ 59.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S,5S)-2-methyl-5-[4-[4-[2-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-methyl-5-[5-[4-[4-[2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 74409491
tert-butyl 2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate
CID 66981846
tert-butyl 2-methyl-5-[5-[4-[4-[2-(5-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 143848551
tert-butyl (2S,5S)-2-[5-[4-[4-[5-fluoro-2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate
CID 58519356
(2S,5S)-2-tert-butyl-5-methyl-2-[5-[4-[6-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 66982016
tert-butyl (2S,5S)-2-methyl-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 153171383
tert-butyl (1R,3S,5R)-3-[5-[4-[2-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]quinoxalin-6-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 123682956
tert-butyl (2S,5S)-2-methyl-5-(5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 126580999
methyl N-[(2S)-1-[(2S,5S)-2-[4-[7-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 146924789
tert-butyl (2S,4R)-4-(acetamidomethyl)-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610949
tert-butyl (2S)-2-[5-(2-chloroquinolin-6-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 86670854
tert-butyl (2S,5S)-2-methyl-5-[5-[4-[6-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 118266998

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-methyl-5-[4-[4-[2-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-2-methyl-5-[4-[4-[2-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (CID 58498902) is tert-butyl (2S,5S)-2-methyl-5-[4-[4-[2-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-2-methyl-5-[4-[4-[2-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-2-methyl-5-[4-[4-[2-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is C[C@H]1CC[C@@H](C2=NC=C(c3ccc(-c4ccc5nc(-c6cnc([C@@H]7CC[C@H](C)N7C(=O)OC(C)(C)C)[nH]6)ccc5c4)cc3)C2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5S)-2-methyl-5-[4-[4-[2-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is BJDSLUJLVMFHSF-LHGFLNTFSA-N. The full InChI is InChI=1S/C42H50N6O4/c1-25-9-19-36(47(25)39(49)51-41(3,4)5)34-22-31(23-43-34)28-13-11-27(12-14-28)29-15-17-32-30(21-29)16-18-33(45-32)35-24-44-38(46-35)37-20-10-26(2)48(37)40(50)52-42(6,7)8/h11-18,21,23-26,36-37H,9-10,19-20,22H2,1-8H3,(H,44,46)/t25-,26-,36-,37-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-2-methyl-5-[4-[4-[2-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S,5S)-2-methyl-5-[4-[4-[2-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 702.90 g/mol, XLogP of 9.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-2-methyl-5-[4-[4-[2-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-6-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58498902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).