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

C43H47N5O4 — CID 58498956

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc3cc(-c4ccc5cc(-c6cnc([C@@H]7CCCN7C(=O)OC(C)(C)C)[nH]6)ccc5c4)ccc3c2C1
InChIInChI=1S/C43H47N5O4/c1-42(2,3)51-40(49)47-19-7-9-37(47)35-24-33-32-17-15-29(22-30(32)16-18-34(33)45-35)26-11-12-28-23-31(14-13-27(28)21-26)36-25-44-39(46-36)38-10-8-20-48(38)41(50)52-43(4,5)6/h11-18,21-23,25,37-38H,7-10,19-20,24H2,1-6H3,(H,44,46)/t37-,38-/m0/s1
InChIKeyKAUAYGLYLUIGRM-UWXQCODUSA-N
MW697.88 g/mol
LogP10.15
Rot. Bonds4

About 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

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 (PubChem CID 58498956) has the molecular formula C43H47N5O4 and a molecular weight of 697.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID58498956
Molecular FormulaC43H47N5O4
Molecular Weight697.88 g/mol
Exact Mass697.36
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc3cc(-c4ccc5cc(-c6cnc([C@@H]7CCCN7C(=O)OC(C)(C)C)[nH]6)ccc5c4)ccc3c2C1
InChIInChI=1S/C43H47N5O4/c1-42(2,3)51-40(49)47-19-7-9-37(47)35-24-33-32-17-15-29(22-30(32)16-18-34(33)45-35)26-11-12-28-23-31(14-13-27(28)21-26)36-25-44-39(46-36)38-10-8-20-48(38)41(50)52-43(4,5)6/h11-18,21-23,25,37-38H,7-10,19-20,24H2,1-6H3,(H,44,46)/t37-,38-/m0/s1
InChIKeyKAUAYGLYLUIGRM-UWXQCODUSA-N
XLogP10.15
TPSA100.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.88
LogP ≤ 510.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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tert-butyl (2S)-2-[5-[6-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
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tert-butyl (2S)-4-methyl-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrole-1-carboxylate
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CID 68608639
tert-butyl 2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc3cc(-c4ccc5cc(-c6cnc([C@@H]7CCCN7C(=O)OC(C)(C)C)[nH]6)ccc5c4)ccc3c2C1.
What is the InChIKey of 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?
The InChIKey is KAUAYGLYLUIGRM-UWXQCODUSA-N. The full InChI is InChI=1S/C43H47N5O4/c1-42(2,3)51-40(49)47-19-7-9-37(47)35-24-33-32-17-15-29(22-30(32)16-18-34(33)45-35)26-11-12-28-23-31(14-13-27(28)21-26)36-25-44-39(46-36)38-10-8-20-48(38)41(50)52-43(4,5)6/h11-18,21-23,25,37-38H,7-10,19-20,24H2,1-6H3,(H,44,46)/t37-,38-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 697.88 g/mol, XLogP of 10.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58498956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).