tert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C32H40N6O4 — CID 59611471

IUPACtert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4c3)cc2[nH]1
InChIInChI=1S/C32H40N6O4/c1-31(2,3)41-29(39)37-15-7-9-25(37)27-33-21-13-11-19(17-23(21)35-27)20-12-14-22-24(18-20)36-28(34-22)26-10-8-16-38(26)30(40)42-32(4,5)6/h11-14,17-18,25-26H,7-10,15-16H2,1-6H3,(H,33,35)(H,34,36)/t25-,26-/m0/s1
InChIKeyAHIGZCUKTSZLOP-UIOOFZCWSA-N
MW572.71 g/mol
LogP7.25
Rot. Bonds3

About tert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 59611471) has the molecular formula C32H40N6O4 and a molecular weight of 572.71 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID59611471
Molecular FormulaC32H40N6O4
Molecular Weight572.71 g/mol
Exact Mass572.31
IUPAC Nametert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4c3)cc2[nH]1
InChIInChI=1S/C32H40N6O4/c1-31(2,3)41-29(39)37-15-7-9-25(37)27-33-21-13-11-19(17-23(21)35-27)20-12-14-22-24(18-20)36-28(34-22)26-10-8-16-38(26)30(40)42-32(4,5)6/h11-14,17-18,25-26H,7-10,15-16H2,1-6H3,(H,33,35)(H,34,36)/t25-,26-/m0/s1
InChIKeyAHIGZCUKTSZLOP-UIOOFZCWSA-N
XLogP7.25
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 57.25
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-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 59611471) is tert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidine-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-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4c3)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-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is AHIGZCUKTSZLOP-UIOOFZCWSA-N. The full InChI is InChI=1S/C32H40N6O4/c1-31(2,3)41-29(39)37-15-7-9-25(37)27-33-21-13-11-19(17-23(21)35-27)20-12-14-22-24(18-20)36-28(34-22)26-10-8-16-38(26)30(40)42-32(4,5)6/h11-14,17-18,25-26H,7-10,15-16H2,1-6H3,(H,33,35)(H,34,36)/t25-,26-/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-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 572.71 g/mol, XLogP of 7.25, 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-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59611471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).