1-O-tert-butyl 2-O-[2-[6-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]quinolin-2-yl]-2-oxoethyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate

C41H49N3O10 — CID 66982168

IUPAC1-O-tert-butyl 2-O-[2-[6-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]quinolin-2-yl]-2-oxoethyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate
SMILESC[C@H]1CC(C(=O)OCC(=O)c2ccc(-c3ccc4nc(C(=O)COC(=O)[C@@H]5CC[C@H](C)N5C(=O)OC(C)(C)C)ccc4c3)cc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C41H49N3O10/c1-24-19-33(43(21-24)38(49)53-40(3,4)5)37(48)51-22-34(45)27-12-10-26(11-13-27)28-14-16-30-29(20-28)15-17-31(42-30)35(46)23-52-36(47)32-18-9-25(2)44(32)39(50)54-41(6,7)8/h10-17,20,24-25,32-33H,9,18-19,21-23H2,1-8H3/t24-,25-,32-,33?/m0/s1
InChIKeyBZVFTBPOTFPYTG-HXNIYRMOSA-N
MW743.85 g/mol
LogP6.79
Rot. Bonds9

About 1-O-tert-butyl 2-O-[2-[6-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]quinolin-2-yl]-2-oxoethyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[2-[6-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]quinolin-2-yl]-2-oxoethyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate (PubChem CID 66982168) has the molecular formula C41H49N3O10 and a molecular weight of 743.85 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[2-[6-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]quinolin-2-yl]-2-oxoethyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[2-[6-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]quinolin-2-yl]-2-oxoethyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate
PubChem CID66982168
Molecular FormulaC41H49N3O10
Molecular Weight743.85 g/mol
Exact Mass743.34
IUPAC Name1-O-tert-butyl 2-O-[2-[6-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]quinolin-2-yl]-2-oxoethyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate
SMILESC[C@H]1CC(C(=O)OCC(=O)c2ccc(-c3ccc4nc(C(=O)COC(=O)[C@@H]5CC[C@H](C)N5C(=O)OC(C)(C)C)ccc4c3)cc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C41H49N3O10/c1-24-19-33(43(21-24)38(49)53-40(3,4)5)37(48)51-22-34(45)27-12-10-26(11-13-27)28-14-16-30-29(20-28)15-17-31(42-30)35(46)23-52-36(47)32-18-9-25(2)44(32)39(50)54-41(6,7)8/h10-17,20,24-25,32-33H,9,18-19,21-23H2,1-8H3/t24-,25-,32-,33?/m0/s1
InChIKeyBZVFTBPOTFPYTG-HXNIYRMOSA-N
XLogP6.79
TPSA158.71 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.85
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 2-O-[2-[6-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]quinolin-2-yl]-2-oxoethyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate
CID 58499000
1-O-tert-butyl 2-O-[2-[9-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxy-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl]-2-oxoethyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate
CID 166510282
4-O-tert-butyl 3-O-[2-[4-[6-[2-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]oxyacetyl]naphthalen-2-yl]phenyl]-2-oxoethyl] (3S)-morpholine-3,4-dicarboxylate
CID 58498916
1-O-tert-butyl 2-O-[2-(4-nitrophenyl)-2-oxoethyl] (2R,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 6581811
1-O-tert-butyl 2-O-phenacyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 11279573
2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate
CID 70663968
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 122491760
1-O-tert-butyl 2-O-[2-[1-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]quinolin-2-yl]piperidin-4-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 58449482
2-O-[2-[6-(benzotriazol-1-yl)naphthalen-2-yl]-2-oxoethyl] 1-O-tert-butyl (2R,4R)-4-cyanopyrrolidine-1,2-dicarboxylate
CID 123413876
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate
CID 124561971
1-O-tert-butyl 2-O-[2-[4-[4-[4-[(2S)-1-methylpyrrolidin-2-yl]-4-oxobutanoyl]phenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 58498822
[2-[6-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-2-oxoethyl] (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylate
CID 118569542

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[2-[6-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]quinolin-2-yl]-2-oxoethyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-[2-[6-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]quinolin-2-yl]-2-oxoethyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate (CID 66982168) is 1-O-tert-butyl 2-O-[2-[6-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]quinolin-2-yl]-2-oxoethyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-[2-[6-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]quinolin-2-yl]-2-oxoethyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-[2-[6-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]quinolin-2-yl]-2-oxoethyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate is C[C@H]1CC(C(=O)OCC(=O)c2ccc(-c3ccc4nc(C(=O)COC(=O)[C@@H]5CC[C@H](C)N5C(=O)OC(C)(C)C)ccc4c3)cc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 2-O-[2-[6-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]quinolin-2-yl]-2-oxoethyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate?
The InChIKey is BZVFTBPOTFPYTG-HXNIYRMOSA-N. The full InChI is InChI=1S/C41H49N3O10/c1-24-19-33(43(21-24)38(49)53-40(3,4)5)37(48)51-22-34(45)27-12-10-26(11-13-27)28-14-16-30-29(20-28)15-17-31(42-30)35(46)23-52-36(47)32-18-9-25(2)44(32)39(50)54-41(6,7)8/h10-17,20,24-25,32-33H,9,18-19,21-23H2,1-8H3/t24-,25-,32-,33?/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-[2-[6-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]quinolin-2-yl]-2-oxoethyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[2-[6-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]quinolin-2-yl]-2-oxoethyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate has a molecular weight of 743.85 g/mol, XLogP of 6.79, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-[2-[6-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]quinolin-2-yl]-2-oxoethyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 66982168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).