tert-butyl (2S)-2-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C35H41N7O5 — CID 67531105

IUPACtert-butyl (2S)-2-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3cnc(-c4cccc5[nH]c([C@@H]6CCCN6C(=O)OC(C)(C)C)nc45)o3)cc2[nH]1
InChIInChI=1S/C35H41N7O5/c1-34(2,3)46-32(43)41-16-8-12-25(41)29-37-22-15-14-20(18-24(22)39-29)27-19-36-31(45-27)21-10-7-11-23-28(21)40-30(38-23)26-13-9-17-42(26)33(44)47-35(4,5)6/h7,10-11,14-15,18-19,25-26H,8-9,12-13,16-17H2,1-6H3,(H,37,39)(H,38,40)/t25-,26-/m0/s1
InChIKeyDOQQUBLUZQAZSQ-UIOOFZCWSA-N
MW639.76 g/mol
LogP7.91
Rot. Bonds4

About tert-butyl (2S)-2-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 67531105) has the molecular formula C35H41N7O5 and a molecular weight of 639.76 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID67531105
Molecular FormulaC35H41N7O5
Molecular Weight639.76 g/mol
Exact Mass639.32
IUPAC Nametert-butyl (2S)-2-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3cnc(-c4cccc5[nH]c([C@@H]6CCCN6C(=O)OC(C)(C)C)nc45)o3)cc2[nH]1
InChIInChI=1S/C35H41N7O5/c1-34(2,3)46-32(43)41-16-8-12-25(41)29-37-22-15-14-20(18-24(22)39-29)27-19-36-31(45-27)21-10-7-11-23-28(21)40-30(38-23)26-13-9-17-42(26)33(44)47-35(4,5)6/h7,10-11,14-15,18-19,25-26H,8-9,12-13,16-17H2,1-6H3,(H,37,39)(H,38,40)/t25-,26-/m0/s1
InChIKeyDOQQUBLUZQAZSQ-UIOOFZCWSA-N
XLogP7.91
TPSA142.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.76
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S)-2-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 67531105) is tert-butyl (2S)-2-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3cnc(-c4cccc5[nH]c([C@@H]6CCCN6C(=O)OC(C)(C)C)nc45)o3)cc2[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is DOQQUBLUZQAZSQ-UIOOFZCWSA-N. The full InChI is InChI=1S/C35H41N7O5/c1-34(2,3)46-32(43)41-16-8-12-25(41)29-37-22-15-14-20(18-24(22)39-29)27-19-36-31(45-27)21-10-7-11-23-28(21)40-30(38-23)26-13-9-17-42(26)33(44)47-35(4,5)6/h7,10-11,14-15,18-19,25-26H,8-9,12-13,16-17H2,1-6H3,(H,37,39)(H,38,40)/t25-,26-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 639.76 g/mol, XLogP of 7.91, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67531105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).