tert-butyl (2S)-2-[4-[4-[7-[2-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate

C43H52N4O4S2 — CID 160552459

IUPACtert-butyl (2S)-2-[4-[4-[7-[2-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CSC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5SCCN5C(=O)OC(C)(C)C)C4)cc3)c3c2CCC32CCCC2)C1
InChIInChI=1S/C43H52N4O4S2/c1-41(2,3)50-39(48)46-19-20-53-38(46)35-21-29(23-45-35)27-9-11-28(12-10-27)32-14-13-31(33-15-18-43(37(32)33)16-7-8-17-43)30-22-34(44-24-30)36-25-52-26-47(36)40(49)51-42(4,5)6/h9-14,23-24,36,38H,7-8,15-22,25-26H2,1-6H3/t36-,38-/m0/s1
InChIKeySEGKHZKPUBUYEJ-BAEGBANDSA-N
MW753.05 g/mol
LogP10.10
Rot. Bonds5

About tert-butyl (2S)-2-[4-[4-[7-[2-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate

tert-butyl (2S)-2-[4-[4-[7-[2-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate (PubChem CID 160552459) has the molecular formula C43H52N4O4S2 and a molecular weight of 753.05 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[4-[7-[2-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-[4-[7-[2-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate
PubChem CID160552459
Molecular FormulaC43H52N4O4S2
Molecular Weight753.05 g/mol
Exact Mass752.34
IUPAC Nametert-butyl (2S)-2-[4-[4-[7-[2-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CSC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5SCCN5C(=O)OC(C)(C)C)C4)cc3)c3c2CCC32CCCC2)C1
InChIInChI=1S/C43H52N4O4S2/c1-41(2,3)50-39(48)46-19-20-53-38(46)35-21-29(23-45-35)27-9-11-28(12-10-27)32-14-13-31(33-15-18-43(37(32)33)16-7-8-17-43)30-22-34(44-24-30)36-25-52-26-47(36)40(49)51-42(4,5)6/h9-14,23-24,36,38H,7-8,15-22,25-26H2,1-6H3/t36-,38-/m0/s1
InChIKeySEGKHZKPUBUYEJ-BAEGBANDSA-N
XLogP10.10
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.05
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S)-2-[4-[4-[7-[2-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (4R)-4-[4-[4-[4-[2-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate
CID 58490757
tert-butyl (2S)-2-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 90181265
tert-butyl 2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 90181278
tert-butyl (2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 90181310
tert-butyl (2S)-2-[4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 90181312
tert-butyl (2S)-4-methyl-2-[4-[4-[6-[2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate
CID 159699951
tert-butyl (2S)-2-[4-[4-[6-[2-[(2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate
CID 160446349
tert-butyl 2-[4-[4-[6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 160499255
tert-butyl (2S)-2-[4-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 161107801
tert-butyl (2S)-4-methyl-2-[4-[4-[7-[2-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate
CID 161155783

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[4-[7-[2-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-[4-[7-[2-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate (CID 160552459) is tert-butyl (2S)-2-[4-[4-[7-[2-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-[4-[7-[2-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-[4-[7-[2-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1CSC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5SCCN5C(=O)OC(C)(C)C)C4)cc3)c3c2CCC32CCCC2)C1.
What is the InChIKey of tert-butyl (2S)-2-[4-[4-[7-[2-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate?
The InChIKey is SEGKHZKPUBUYEJ-BAEGBANDSA-N. The full InChI is InChI=1S/C43H52N4O4S2/c1-41(2,3)50-39(48)46-19-20-53-38(46)35-21-29(23-45-35)27-9-11-28(12-10-27)32-14-13-31(33-15-18-43(37(32)33)16-7-8-17-43)30-22-34(44-24-30)36-25-52-26-47(36)40(49)51-42(4,5)6/h9-14,23-24,36,38H,7-8,15-22,25-26H2,1-6H3/t36-,38-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-[4-[7-[2-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate?
tert-butyl (2S)-2-[4-[4-[7-[2-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate has a molecular weight of 753.05 g/mol, XLogP of 10.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-[4-[7-[2-[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 160552459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).