tert-butyl (2S)-2-[5-[6-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C38H44N8O4 — CID 58316345

IUPACtert-butyl (2S)-2-[5-[6-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ncc(-c2cnc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]5)cn4)ccc3c2)[nH]1
InChIInChI=1S/C38H44N8O4/c1-37(2,3)49-35(47)45-15-7-9-31(45)33-41-21-29(43-33)25-13-14-27(39-19-25)24-12-11-23-17-26(20-40-28(23)18-24)30-22-42-34(44-30)32-10-8-16-46(32)36(48)50-38(4,5)6/h11-14,17-22,31-32H,7-10,15-16H2,1-6H3,(H,41,43)(H,42,44)/t31-,32?/m0/s1
InChIKeyUAOXCYQDWIIJSY-CYZZXXEPSA-N
MW676.82 g/mol
LogP8.22
Rot. Bonds5

About tert-butyl (2S)-2-[5-[6-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[6-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58316345) has the molecular formula C38H44N8O4 and a molecular weight of 676.82 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[6-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[6-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID58316345
Molecular FormulaC38H44N8O4
Molecular Weight676.82 g/mol
Exact Mass676.35
IUPAC Nametert-butyl (2S)-2-[5-[6-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ncc(-c2cnc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]5)cn4)ccc3c2)[nH]1
InChIInChI=1S/C38H44N8O4/c1-37(2,3)49-35(47)45-15-7-9-31(45)33-41-21-29(43-33)25-13-14-27(39-19-25)24-12-11-23-17-26(20-40-28(23)18-24)30-22-42-34(44-30)32-10-8-16-46(32)36(48)50-38(4,5)6/h11-14,17-22,31-32H,7-10,15-16H2,1-6H3,(H,41,43)(H,42,44)/t31-,32?/m0/s1
InChIKeyUAOXCYQDWIIJSY-CYZZXXEPSA-N
XLogP8.22
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.82
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S)-2-[5-[6-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[6-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[6-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 58316345) is tert-butyl (2S)-2-[5-[6-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[6-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[6-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1ncc(-c2cnc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]5)cn4)ccc3c2)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[5-[6-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is UAOXCYQDWIIJSY-CYZZXXEPSA-N. The full InChI is InChI=1S/C38H44N8O4/c1-37(2,3)49-35(47)45-15-7-9-31(45)33-41-21-29(43-33)25-13-14-27(39-19-25)24-12-11-23-17-26(20-40-28(23)18-24)30-22-42-34(44-30)32-10-8-16-46(32)36(48)50-38(4,5)6/h11-14,17-22,31-32H,7-10,15-16H2,1-6H3,(H,41,43)(H,42,44)/t31-,32?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[6-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[6-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 676.82 g/mol, XLogP of 8.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[6-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-7-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58316345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).