tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate

C48H58N4O4 — CID 158616420

IUPACtert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc(-c4ccc5c(c4)CC([C@@H]4CCCN4C(=O)OC(C)(C)C)=N5)c4c3CC3(CCCCC3)C4)cc2C1
InChIInChI=1S/C48H58N4O4/c1-46(2,3)55-44(53)51-22-10-12-42(51)40-26-32-24-30(14-18-38(32)49-40)34-16-17-35(37-29-48(28-36(34)37)20-8-7-9-21-48)31-15-19-39-33(25-31)27-41(50-39)43-13-11-23-52(43)45(54)56-47(4,5)6/h14-19,24-25,42-43H,7-13,20-23,26-29H2,1-6H3/t42-,43-/m0/s1
InChIKeyHEWCQWBPDDAJNA-MJPWBCPGSA-N
MW755.02 g/mol
LogP11.13
Rot. Bonds4

About tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 158616420) has the molecular formula C48H58N4O4 and a molecular weight of 755.02 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate
PubChem CID158616420
Molecular FormulaC48H58N4O4
Molecular Weight755.02 g/mol
Exact Mass754.45
IUPAC Nametert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc(-c4ccc5c(c4)CC([C@@H]4CCCN4C(=O)OC(C)(C)C)=N5)c4c3CC3(CCCCC3)C4)cc2C1
InChIInChI=1S/C48H58N4O4/c1-46(2,3)55-44(53)51-22-10-12-42(51)40-26-32-24-30(14-18-38(32)49-40)34-16-17-35(37-29-48(28-36(34)37)20-8-7-9-21-48)31-15-19-39-33(25-31)27-41(50-39)43-13-11-23-52(43)45(54)56-47(4,5)6/h14-19,24-25,42-43H,7-13,20-23,26-29H2,1-6H3/t42-,43-/m0/s1
InChIKeyHEWCQWBPDDAJNA-MJPWBCPGSA-N
XLogP11.13
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.02
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146777730
tert-butyl 6-[4-[7-[2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]-9,9-difluorofluoren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 148786948
tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-oxopropanoic acid
CID 159460110
tert-butyl (6S)-6-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 160502390
tert-butyl 6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl (1R,3S,4S)-3-(5-methyl-3H-indol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 161246462
tert-butyl 6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;tert-butyl (1R,3S,4S)-3-(5-methyl-3H-indol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;2-oxopropanoic acid
CID 161510437
tert-butyl (2S,4S)-4-fluoro-2-[5-[3-[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 157256606
tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 160605884
tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 58498649
tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 58498824
tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1,3lambda2-benzazastannol-2-yl]pyrrolidine-1-carboxylate
CID 144506362
methyl (3S)-3-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 146864404

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate (CID 158616420) is tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc(-c4ccc5c(c4)CC([C@@H]4CCCN4C(=O)OC(C)(C)C)=N5)c4c3CC3(CCCCC3)C4)cc2C1.
What is the InChIKey of tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is HEWCQWBPDDAJNA-MJPWBCPGSA-N. The full InChI is InChI=1S/C48H58N4O4/c1-46(2,3)55-44(53)51-22-10-12-42(51)40-26-32-24-30(14-18-38(32)49-40)34-16-17-35(37-29-48(28-36(34)37)20-8-7-9-21-48)31-15-19-39-33(25-31)27-41(50-39)43-13-11-23-52(43)45(54)56-47(4,5)6/h14-19,24-25,42-43H,7-13,20-23,26-29H2,1-6H3/t42-,43-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 755.02 g/mol, XLogP of 11.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158616420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).