tert-butyl (2S)-2-[5-[5-[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C40H52N6O4 — CID 67949493

IUPACtert-butyl (2S)-2-[5-[5-[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCCCCC1=NCC(c2cccc(-c3cccc4cc(C5CN=C([C@@H]6CCCN6C(=O)OC(C)(C)C)N5)ccc34)c2)N1
InChIInChI=1S/C40H52N6O4/c1-39(2,3)49-37(47)41-20-8-7-17-35-42-24-32(44-35)28-14-9-12-26(22-28)30-15-10-13-27-23-29(18-19-31(27)30)33-25-43-36(45-33)34-16-11-21-46(34)38(48)50-40(4,5)6/h9-10,12-15,18-19,22-23,32-34H,7-8,11,16-17,20-21,24-25H2,1-6H3,(H,41,47)(H,42,44)(H,43,45)/t32?,33?,34-/m0/s1
InChIKeyFYFGRKQIGASZTK-PZIMRNDGSA-N
MW680.89 g/mol
LogP7.69
Rot. Bonds9

About tert-butyl (2S)-2-[5-[5-[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[5-[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 67949493) has the molecular formula C40H52N6O4 and a molecular weight of 680.89 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[5-[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[5-[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID67949493
Molecular FormulaC40H52N6O4
Molecular Weight680.89 g/mol
Exact Mass680.41
IUPAC Nametert-butyl (2S)-2-[5-[5-[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCCCCC1=NCC(c2cccc(-c3cccc4cc(C5CN=C([C@@H]6CCCN6C(=O)OC(C)(C)C)N5)ccc34)c2)N1
InChIInChI=1S/C40H52N6O4/c1-39(2,3)49-37(47)41-20-8-7-17-35-42-24-32(44-35)28-14-9-12-26(22-28)30-15-10-13-27-23-29(18-19-31(27)30)33-25-43-36(45-33)34-16-11-21-46(34)38(48)50-40(4,5)6/h9-10,12-15,18-19,22-23,32-34H,7-8,11,16-17,20-21,24-25H2,1-6H3,(H,41,47)(H,42,44)(H,43,45)/t32?,33?,34-/m0/s1
InChIKeyFYFGRKQIGASZTK-PZIMRNDGSA-N
XLogP7.69
TPSA116.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.89
LogP ≤ 57.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[5-[5-[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-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-[5-[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[5-[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 67949493) is tert-butyl (2S)-2-[5-[5-[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[5-[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[5-[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)NCCCCC1=NCC(c2cccc(-c3cccc4cc(C5CN=C([C@@H]6CCCN6C(=O)OC(C)(C)C)N5)ccc34)c2)N1.
What is the InChIKey of tert-butyl (2S)-2-[5-[5-[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is FYFGRKQIGASZTK-PZIMRNDGSA-N. The full InChI is InChI=1S/C40H52N6O4/c1-39(2,3)49-37(47)41-20-8-7-17-35-42-24-32(44-35)28-14-9-12-26(22-28)30-15-10-13-27-23-29(18-19-31(27)30)33-25-43-36(45-33)34-16-11-21-46(34)38(48)50-40(4,5)6/h9-10,12-15,18-19,22-23,32-34H,7-8,11,16-17,20-21,24-25H2,1-6H3,(H,41,47)(H,42,44)(H,43,45)/t32?,33?,34-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[5-[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[5-[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 680.89 g/mol, XLogP of 7.69, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[5-[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67949493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).