tert-butyl (2S)-2-[5-[4-[4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C35H45N5O5 — CID 58185357

IUPACtert-butyl (2S)-2-[5-[4-[4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1C(=O)Nc1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)cc2)cc1
InChIInChI=1S/C35H45N5O5/c1-34(2,3)44-32(42)39-27-10-7-9-26(27)31(41)37-25-18-16-23(17-19-25)22-12-14-24(15-13-22)28-21-36-30(38-28)29-11-8-20-40(29)33(43)45-35(4,5)6/h12-19,21,26-27,29H,7-11,20H2,1-6H3,(H,36,38)(H,37,41)(H,39,42)/t26-,27-,29-/m0/s1
InChIKeyCNUDIZPEDFZRHJ-YCVJPRETSA-N
MW615.78 g/mol
LogP7.45
Rot. Bonds6

About tert-butyl (2S)-2-[5-[4-[4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[4-[4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58185357) has the molecular formula C35H45N5O5 and a molecular weight of 615.78 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[4-[4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[4-[4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID58185357
Molecular FormulaC35H45N5O5
Molecular Weight615.78 g/mol
Exact Mass615.34
IUPAC Nametert-butyl (2S)-2-[5-[4-[4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1C(=O)Nc1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)cc2)cc1
InChIInChI=1S/C35H45N5O5/c1-34(2,3)44-32(42)39-27-10-7-9-26(27)31(41)37-25-18-16-23(17-19-25)22-12-14-24(15-13-22)28-21-36-30(38-28)29-11-8-20-40(29)33(43)45-35(4,5)6/h12-19,21,26-27,29H,7-11,20H2,1-6H3,(H,36,38)(H,37,41)(H,39,42)/t26-,27-,29-/m0/s1
InChIKeyCNUDIZPEDFZRHJ-YCVJPRETSA-N
XLogP7.45
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.78
LogP ≤ 57.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[5-[4-[4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66780708
tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide
CID 66720422
tert-butyl (2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67236813
[(1S,2S)-2-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamic acid
CID 68605490
tert-butyl (2S)-2-[5-[4-[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66749014
tert-butyl 2-[5-methyl-4-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 25229877
[(1R,2S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(carboxyamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamic acid
CID 69073126
tert-butyl 2-[5-[4-(5-bromopyrimidin-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 123276464
tert-butyl 2-[5-[4-[4-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]ethyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66741530
tert-butyl 2-[3-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate
CID 68588273
tert-butyl 2-[5-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 138469664
tert-butyl (2S)-2-[3-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate
CID 59345130

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[4-[4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[4-[4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 58185357) is tert-butyl (2S)-2-[5-[4-[4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[4-[4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[4-[4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1C(=O)Nc1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)cc2)cc1.
What is the InChIKey of tert-butyl (2S)-2-[5-[4-[4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is CNUDIZPEDFZRHJ-YCVJPRETSA-N. The full InChI is InChI=1S/C35H45N5O5/c1-34(2,3)44-32(42)39-27-10-7-9-26(27)31(41)37-25-18-16-23(17-19-25)22-12-14-24(15-13-22)28-21-36-30(38-28)29-11-8-20-40(29)33(43)45-35(4,5)6/h12-19,21,26-27,29H,7-11,20H2,1-6H3,(H,36,38)(H,37,41)(H,39,42)/t26-,27-,29-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[4-[4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[4-[4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 615.78 g/mol, XLogP of 7.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[4-[4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58185357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).