tert-butyl (2S)-2-[5-[2-[2-[(2S)-1-benzoylpyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-naphtho[1,2-c]isochromen-8-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C43H42N6O4 — CID 67681414

IUPACtert-butyl (2S)-2-[5-[2-[2-[(2S)-1-benzoylpyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-naphtho[1,2-c]isochromen-8-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)COc2c-3ccc3cc(-c4cnc([C@@H]5CCCN5C(=O)c5ccccc5)[nH]4)ccc23)[nH]1
InChIInChI=1S/C43H42N6O4/c1-43(2,3)53-42(51)49-20-8-12-37(49)40-45-24-35(47-40)29-14-16-31-30(22-29)25-52-38-32-17-15-28(21-27(32)13-18-33(31)38)34-23-44-39(46-34)36-11-7-19-48(36)41(50)26-9-5-4-6-10-26/h4-6,9-10,13-18,21-24,36-37H,7-8,11-12,19-20,25H2,1-3H3,(H,44,46)(H,45,47)/t36-,37-/m0/s1
InChIKeyMZBSXCFAVTYDTQ-BCRBLDSWSA-N
MW706.85 g/mol
LogP9.23
Rot. Bonds5

About tert-butyl (2S)-2-[5-[2-[2-[(2S)-1-benzoylpyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-naphtho[1,2-c]isochromen-8-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[2-[2-[(2S)-1-benzoylpyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-naphtho[1,2-c]isochromen-8-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 67681414) has the molecular formula C43H42N6O4 and a molecular weight of 706.85 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[2-[2-[(2S)-1-benzoylpyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-naphtho[1,2-c]isochromen-8-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[2-[2-[(2S)-1-benzoylpyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-naphtho[1,2-c]isochromen-8-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID67681414
Molecular FormulaC43H42N6O4
Molecular Weight706.85 g/mol
Exact Mass706.33
IUPAC Nametert-butyl (2S)-2-[5-[2-[2-[(2S)-1-benzoylpyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-naphtho[1,2-c]isochromen-8-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)COc2c-3ccc3cc(-c4cnc([C@@H]5CCCN5C(=O)c5ccccc5)[nH]4)ccc23)[nH]1
InChIInChI=1S/C43H42N6O4/c1-43(2,3)53-42(51)49-20-8-12-37(49)40-45-24-35(47-40)29-14-16-31-30(22-29)25-52-38-32-17-15-28(21-27(32)13-18-33(31)38)34-23-44-39(46-34)36-11-7-19-48(36)41(50)26-9-5-4-6-10-26/h4-6,9-10,13-18,21-24,36-37H,7-8,11-12,19-20,25H2,1-3H3,(H,44,46)(H,45,47)/t36-,37-/m0/s1
InChIKeyMZBSXCFAVTYDTQ-BCRBLDSWSA-N
XLogP9.23
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.85
LogP ≤ 59.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[5-[2-[2-[(2S)-1-benzoylpyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-naphtho[1,2-c]isochromen-8-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

methyl N-[2-[2-[5-[2-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-naphtho[1,2-c]isochromen-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 66621305
tert-butyl (2S)-2-[5-[6-methyl-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610593
tert-butyl 2-[5-[7-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 123242816
tert-butyl 2-[17-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-7-yl]pyrrolidine-1-carboxylate
CID 123794485
tert-butyl 2-[5-(6-methylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 70831233
tert-butyl 2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66780708
tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610504
tert-butyl (2R)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67507030
tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610569
tert-butyl (2S)-2-[5-[3-formyl-4-[2-formyl-4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 87425345
tert-butyl (2S)-2-[7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate
CID 58498956
tert-butyl (2S)-2-[5-(2-chloroquinolin-6-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 86670854

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[2-[2-[(2S)-1-benzoylpyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-naphtho[1,2-c]isochromen-8-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[2-[2-[(2S)-1-benzoylpyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-naphtho[1,2-c]isochromen-8-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 67681414) is tert-butyl (2S)-2-[5-[2-[2-[(2S)-1-benzoylpyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-naphtho[1,2-c]isochromen-8-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[2-[2-[(2S)-1-benzoylpyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-naphtho[1,2-c]isochromen-8-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[2-[2-[(2S)-1-benzoylpyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-naphtho[1,2-c]isochromen-8-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)COc2c-3ccc3cc(-c4cnc([C@@H]5CCCN5C(=O)c5ccccc5)[nH]4)ccc23)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[5-[2-[2-[(2S)-1-benzoylpyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-naphtho[1,2-c]isochromen-8-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is MZBSXCFAVTYDTQ-BCRBLDSWSA-N. The full InChI is InChI=1S/C43H42N6O4/c1-43(2,3)53-42(51)49-20-8-12-37(49)40-45-24-35(47-40)29-14-16-31-30(22-29)25-52-38-32-17-15-28(21-27(32)13-18-33(31)38)34-23-44-39(46-34)36-11-7-19-48(36)41(50)26-9-5-4-6-10-26/h4-6,9-10,13-18,21-24,36-37H,7-8,11-12,19-20,25H2,1-3H3,(H,44,46)(H,45,47)/t36-,37-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[2-[2-[(2S)-1-benzoylpyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-naphtho[1,2-c]isochromen-8-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[2-[2-[(2S)-1-benzoylpyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-naphtho[1,2-c]isochromen-8-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 706.85 g/mol, XLogP of 9.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[2-[2-[(2S)-1-benzoylpyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-naphtho[1,2-c]isochromen-8-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67681414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).