tert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]piperidine-1-carboxylate

C37H44N6O4 — CID 53340440

IUPACtert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1c1nc2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)OC(C)(C)C)nc54)c3)cc2[nH]1
InChIInChI=1S/C37H44N6O4/c1-36(2,3)46-34(44)42-18-8-7-10-29(42)32-38-26-16-13-23(21-28(26)40-32)22-12-15-25-24(20-22)14-17-27-31(25)41-33(39-27)30-11-9-19-43(30)35(45)47-37(4,5)6/h12-17,20-21,29-30H,7-11,18-19H2,1-6H3,(H,38,40)(H,39,41)/t29-,30-/m0/s1
InChIKeyWMEKCROGIQKZQM-KYJUHHDHSA-N
MW636.80 g/mol
LogP8.79
Rot. Bonds3

About tert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]piperidine-1-carboxylate

tert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]piperidine-1-carboxylate (PubChem CID 53340440) has the molecular formula C37H44N6O4 and a molecular weight of 636.80 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]piperidine-1-carboxylate
PubChem CID53340440
Molecular FormulaC37H44N6O4
Molecular Weight636.80 g/mol
Exact Mass636.34
IUPAC Nametert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1c1nc2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)OC(C)(C)C)nc54)c3)cc2[nH]1
InChIInChI=1S/C37H44N6O4/c1-36(2,3)46-34(44)42-18-8-7-10-29(42)32-38-26-16-13-23(21-28(26)40-32)22-12-15-25-24(20-22)14-17-27-31(25)41-33(39-27)30-11-9-19-43(30)35(45)47-37(4,5)6/h12-17,20-21,29-30H,7-11,18-19H2,1-6H3,(H,38,40)(H,39,41)/t29-,30-/m0/s1
InChIKeyWMEKCROGIQKZQM-KYJUHHDHSA-N
XLogP8.79
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.80
LogP ≤ 58.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]piperidine-1-carboxylate (CID 53340440) is tert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1c1nc2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)OC(C)(C)C)nc54)c3)cc2[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is WMEKCROGIQKZQM-KYJUHHDHSA-N. The full InChI is InChI=1S/C37H44N6O4/c1-36(2,3)46-34(44)42-18-8-7-10-29(42)32-38-26-16-13-23(21-28(26)40-32)22-12-15-25-24(20-22)14-17-27-31(25)41-33(39-27)30-11-9-19-43(30)35(45)47-37(4,5)6/h12-17,20-21,29-30H,7-11,18-19H2,1-6H3,(H,38,40)(H,39,41)/t29-,30-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 636.80 g/mol, XLogP of 8.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzimidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 53340440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).