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

C36H42N6O5 — CID 59237106

IUPACtert-butyl (2S)-2-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]furan-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]c5c4)o3)cc2[nH]1
InChIInChI=1S/C36H42N6O5/c1-35(2,3)46-33(43)41-17-7-9-27(41)31-37-23-13-11-21(19-25(23)39-31)29-15-16-30(45-29)22-12-14-24-26(20-22)40-32(38-24)28-10-8-18-42(28)34(44)47-36(4,5)6/h11-16,19-20,27-28H,7-10,17-18H2,1-6H3,(H,37,39)(H,38,40)/t27-,28-/m0/s1
InChIKeyKBFNITOTWCLZMX-NSOVKSMOSA-N
MW638.77 g/mol
LogP8.51
Rot. Bonds4

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

tert-butyl (2S)-2-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]furan-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 59237106) has the molecular formula C36H42N6O5 and a molecular weight of 638.77 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]furan-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]furan-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID59237106
Molecular FormulaC36H42N6O5
Molecular Weight638.77 g/mol
Exact Mass638.32
IUPAC Nametert-butyl (2S)-2-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]furan-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]c5c4)o3)cc2[nH]1
InChIInChI=1S/C36H42N6O5/c1-35(2,3)46-33(43)41-17-7-9-27(41)31-37-23-13-11-21(19-25(23)39-31)29-15-16-30(45-29)22-12-14-24-26(20-22)40-32(38-24)28-10-8-18-42(28)34(44)47-36(4,5)6/h11-16,19-20,27-28H,7-10,17-18H2,1-6H3,(H,37,39)(H,38,40)/t27-,28-/m0/s1
InChIKeyKBFNITOTWCLZMX-NSOVKSMOSA-N
XLogP8.51
TPSA129.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-2-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]furan-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-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]furan-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]furan-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 59237106) is tert-butyl (2S)-2-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]furan-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]furan-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]furan-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]c5c4)o3)cc2[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]furan-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is KBFNITOTWCLZMX-NSOVKSMOSA-N. The full InChI is InChI=1S/C36H42N6O5/c1-35(2,3)46-33(43)41-17-7-9-27(41)31-37-23-13-11-21(19-25(23)39-31)29-15-16-30(45-29)22-12-14-24-26(20-22)40-32(38-24)28-10-8-18-42(28)34(44)47-36(4,5)6/h11-16,19-20,27-28H,7-10,17-18H2,1-6H3,(H,37,39)(H,38,40)/t27-,28-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]furan-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]furan-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 638.77 g/mol, XLogP of 8.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]furan-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59237106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).