tert-butyl (2S)-2-[5-[4-[2-methyl-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C38H45N7O5 — CID 58316341

IUPACtert-butyl (2S)-2-[5-[4-[2-methyl-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCc1nc2c(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)c2o1
InChIInChI=1S/C38H45N7O5/c1-22-41-31-25(16-17-26(32(31)48-22)28-21-40-34(43-28)30-11-9-19-45(30)36(47)50-38(5,6)7)23-12-14-24(15-13-23)27-20-39-33(42-27)29-10-8-18-44(29)35(46)49-37(2,3)4/h12-17,20-21,29-30H,8-11,18-19H2,1-7H3,(H,39,42)(H,40,43)/t29-,30-/m0/s1
InChIKeyGOCVDQVABZIDEV-KYJUHHDHSA-N
MW679.82 g/mol
LogP8.73
Rot. Bonds5

About tert-butyl (2S)-2-[5-[4-[2-methyl-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[4-[2-methyl-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58316341) has the molecular formula C38H45N7O5 and a molecular weight of 679.82 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[4-[2-methyl-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[4-[2-methyl-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID58316341
Molecular FormulaC38H45N7O5
Molecular Weight679.82 g/mol
Exact Mass679.35
IUPAC Nametert-butyl (2S)-2-[5-[4-[2-methyl-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCc1nc2c(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)c2o1
InChIInChI=1S/C38H45N7O5/c1-22-41-31-25(16-17-26(32(31)48-22)28-21-40-34(43-28)30-11-9-19-45(30)36(47)50-38(5,6)7)23-12-14-24(15-13-23)27-20-39-33(42-27)29-10-8-18-44(29)35(46)49-37(2,3)4/h12-17,20-21,29-30H,8-11,18-19H2,1-7H3,(H,39,42)(H,40,43)/t29-,30-/m0/s1
InChIKeyGOCVDQVABZIDEV-KYJUHHDHSA-N
XLogP8.73
TPSA142.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.82
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S)-2-[5-[4-[2-methyl-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[4-[2-methyl-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[4-[2-methyl-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 58316341) is tert-butyl (2S)-2-[5-[4-[2-methyl-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[4-[2-methyl-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[4-[2-methyl-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is Cc1nc2c(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)c2o1.
What is the InChIKey of tert-butyl (2S)-2-[5-[4-[2-methyl-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is GOCVDQVABZIDEV-KYJUHHDHSA-N. The full InChI is InChI=1S/C38H45N7O5/c1-22-41-31-25(16-17-26(32(31)48-22)28-21-40-34(43-28)30-11-9-19-45(30)36(47)50-38(5,6)7)23-12-14-24(15-13-23)27-20-39-33(42-27)29-10-8-18-44(29)35(46)49-37(2,3)4/h12-17,20-21,29-30H,8-11,18-19H2,1-7H3,(H,39,42)(H,40,43)/t29-,30-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[4-[2-methyl-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[4-[2-methyl-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 679.82 g/mol, XLogP of 8.73, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[4-[2-methyl-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58316341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).