tert-butyl (1R,3S,5R)-3-[6-[6-[2-[(2S,4R,5R)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C43H48N8O4 — CID 122429456

IUPACtert-butyl (1R,3S,5R)-3-[6-[6-[2-[(2S,4R,5R)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESC[C@@H]1C[C@@H](c2nc3ccc(-c4ccc5nc(-c6ccc7nc([C@@H]8C[C@H]9C[C@H]9N8C(=O)OC(C)(C)C)[nH]c7c6)ccc5n4)cc3[nH]2)N(C(=O)OC(C)(C)C)[C@@H]1C
InChIInChI=1S/C43H48N8O4/c1-22-17-36(50(23(22)2)40(52)54-42(3,4)5)38-46-31-11-9-24(18-33(31)48-38)27-13-15-30-29(44-27)16-14-28(45-30)25-10-12-32-34(19-25)49-39(47-32)37-21-26-20-35(26)51(37)41(53)55-43(6,7)8/h9-16,18-19,22-23,26,35-37H,17,20-21H2,1-8H3,(H,46,48)(H,47,49)/t22-,23-,26-,35-,36+,37+/m1/s1
InChIKeyGWHYJRFJXFNKEQ-JYCHDIFXSA-N
MW740.91 g/mol
LogP9.49
Rot. Bonds4

About tert-butyl (1R,3S,5R)-3-[6-[6-[2-[(2S,4R,5R)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,3S,5R)-3-[6-[6-[2-[(2S,4R,5R)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 122429456) has the molecular formula C43H48N8O4 and a molecular weight of 740.91 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-3-[6-[6-[2-[(2S,4R,5R)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,5R)-3-[6-[6-[2-[(2S,4R,5R)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID122429456
Molecular FormulaC43H48N8O4
Molecular Weight740.91 g/mol
Exact Mass740.38
IUPAC Nametert-butyl (1R,3S,5R)-3-[6-[6-[2-[(2S,4R,5R)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESC[C@@H]1C[C@@H](c2nc3ccc(-c4ccc5nc(-c6ccc7nc([C@@H]8C[C@H]9C[C@H]9N8C(=O)OC(C)(C)C)[nH]c7c6)ccc5n4)cc3[nH]2)N(C(=O)OC(C)(C)C)[C@@H]1C
InChIInChI=1S/C43H48N8O4/c1-22-17-36(50(23(22)2)40(52)54-42(3,4)5)38-46-31-11-9-24(18-33(31)48-38)27-13-15-30-29(44-27)16-14-28(45-30)25-10-12-32-34(19-25)49-39(47-32)37-21-26-20-35(26)51(37)41(53)55-43(6,7)8/h9-16,18-19,22-23,26,35-37H,17,20-21H2,1-8H3,(H,46,48)(H,47,49)/t22-,23-,26-,35-,36+,37+/m1/s1
InChIKeyGWHYJRFJXFNKEQ-JYCHDIFXSA-N
XLogP9.49
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.91
LogP ≤ 59.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (1R,3S,5R)-3-[6-[6-[2-[(2S,4R,5R)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,5R)-3-[6-[6-[2-[(2S,4R,5R)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,5R)-3-[6-[6-[2-[(2S,4R,5R)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 122429456) is tert-butyl (1R,3S,5R)-3-[6-[6-[2-[(2S,4R,5R)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,5R)-3-[6-[6-[2-[(2S,4R,5R)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,5R)-3-[6-[6-[2-[(2S,4R,5R)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is C[C@@H]1C[C@@H](c2nc3ccc(-c4ccc5nc(-c6ccc7nc([C@@H]8C[C@H]9C[C@H]9N8C(=O)OC(C)(C)C)[nH]c7c6)ccc5n4)cc3[nH]2)N(C(=O)OC(C)(C)C)[C@@H]1C.
What is the InChIKey of tert-butyl (1R,3S,5R)-3-[6-[6-[2-[(2S,4R,5R)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is GWHYJRFJXFNKEQ-JYCHDIFXSA-N. The full InChI is InChI=1S/C43H48N8O4/c1-22-17-36(50(23(22)2)40(52)54-42(3,4)5)38-46-31-11-9-24(18-33(31)48-38)27-13-15-30-29(44-27)16-14-28(45-30)25-10-12-32-34(19-25)49-39(47-32)37-21-26-20-35(26)51(37)41(53)55-43(6,7)8/h9-16,18-19,22-23,26,35-37H,17,20-21H2,1-8H3,(H,46,48)(H,47,49)/t22-,23-,26-,35-,36+,37+/m1/s1.
What are the key properties of tert-butyl (1R,3S,5R)-3-[6-[6-[2-[(2S,4R,5R)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1R,3S,5R)-3-[6-[6-[2-[(2S,4R,5R)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 740.91 g/mol, XLogP of 9.49, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,5R)-3-[6-[6-[2-[(2S,4R,5R)-4,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 122429456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).