tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C35H38N6O2 — CID 58316042

IUPACtert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)c3ccccc23)[nH]1
InChIInChI=1S/C35H38N6O2/c1-35(2,3)43-34(42)41-19-7-11-31(41)33-38-21-30(40-33)27-17-16-24(25-8-4-5-9-26(25)27)22-12-14-23(15-13-22)29-20-37-32(39-29)28-10-6-18-36-28/h4-5,8-9,12-17,20-21,28,31,36H,6-7,10-11,18-19H2,1-3H3,(H,37,39)(H,38,40)/t28-,31-/m0/s1
InChIKeyZKZNVXYTVFDEGC-IZEXYCQBSA-N
MW574.73 g/mol
LogP7.78
Rot. Bonds5

About tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58316042) has the molecular formula C35H38N6O2 and a molecular weight of 574.73 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID58316042
Molecular FormulaC35H38N6O2
Molecular Weight574.73 g/mol
Exact Mass574.31
IUPAC Nametert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)c3ccccc23)[nH]1
InChIInChI=1S/C35H38N6O2/c1-35(2,3)43-34(42)41-19-7-11-31(41)33-38-21-30(40-33)27-17-16-24(25-8-4-5-9-26(25)27)22-12-14-23(15-13-22)29-20-37-32(39-29)28-10-6-18-36-28/h4-5,8-9,12-17,20-21,28,31,36H,6-7,10-11,18-19H2,1-3H3,(H,37,39)(H,38,40)/t28-,31-/m0/s1
InChIKeyZKZNVXYTVFDEGC-IZEXYCQBSA-N
XLogP7.78
TPSA98.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 57.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 58316042) is tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)c3ccccc23)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is ZKZNVXYTVFDEGC-IZEXYCQBSA-N. The full InChI is InChI=1S/C35H38N6O2/c1-35(2,3)43-34(42)41-19-7-11-31(41)33-38-21-30(40-33)27-17-16-24(25-8-4-5-9-26(25)27)22-12-14-23(15-13-22)29-20-37-32(39-29)28-10-6-18-36-28/h4-5,8-9,12-17,20-21,28,31,36H,6-7,10-11,18-19H2,1-3H3,(H,37,39)(H,38,40)/t28-,31-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 574.73 g/mol, XLogP of 7.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58316042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).