1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[(2,4-dimethoxyphenyl)methyl-[(4-methoxyphenyl)methoxy]carbamoyl]-3-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]pyrrolidine-1,3-dicarboxylate

C53H57N3O10 — CID 58944746

IUPAC1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[(2,4-dimethoxyphenyl)methyl-[(4-methoxyphenyl)methoxy]carbamoyl]-3-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccc(OCc3cc(-c4ccccc4)nc4ccccc34)cc2)CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)N(Cc1ccc(OC)cc1OC)OCc1ccc(OC)cc1
InChIInChI=1S/C53H57N3O10/c1-8-63-50(58)53(30-36-18-25-42(26-19-36)64-34-40-28-47(38-14-10-9-11-15-38)54-46-17-13-12-16-44(40)46)35-55(51(59)66-52(2,3)4)32-45(53)49(57)56(65-33-37-20-23-41(60-5)24-21-37)31-39-22-27-43(61-6)29-48(39)62-7/h9-29,45H,8,30-35H2,1-7H3/t45-,53+/m1/s1
InChIKeyHKOSVLBDNMWLOZ-GIDKFYRQSA-N
MW896.05 g/mol
LogP9.63
Rot. Bonds17

About 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[(2,4-dimethoxyphenyl)methyl-[(4-methoxyphenyl)methoxy]carbamoyl]-3-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]pyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[(2,4-dimethoxyphenyl)methyl-[(4-methoxyphenyl)methoxy]carbamoyl]-3-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]pyrrolidine-1,3-dicarboxylate (PubChem CID 58944746) has the molecular formula C53H57N3O10 and a molecular weight of 896.05 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[(2,4-dimethoxyphenyl)methyl-[(4-methoxyphenyl)methoxy]carbamoyl]-3-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[(2,4-dimethoxyphenyl)methyl-[(4-methoxyphenyl)methoxy]carbamoyl]-3-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]pyrrolidine-1,3-dicarboxylate
PubChem CID58944746
Molecular FormulaC53H57N3O10
Molecular Weight896.05 g/mol
Exact Mass895.40
IUPAC Name1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[(2,4-dimethoxyphenyl)methyl-[(4-methoxyphenyl)methoxy]carbamoyl]-3-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccc(OCc3cc(-c4ccccc4)nc4ccccc34)cc2)CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)N(Cc1ccc(OC)cc1OC)OCc1ccc(OC)cc1
InChIInChI=1S/C53H57N3O10/c1-8-63-50(58)53(30-36-18-25-42(26-19-36)64-34-40-28-47(38-14-10-9-11-15-38)54-46-17-13-12-16-44(40)46)35-55(51(59)66-52(2,3)4)32-45(53)49(57)56(65-33-37-20-23-41(60-5)24-21-37)31-39-22-27-43(61-6)29-48(39)62-7/h9-29,45H,8,30-35H2,1-7H3/t45-,53+/m1/s1
InChIKeyHKOSVLBDNMWLOZ-GIDKFYRQSA-N
XLogP9.63
TPSA135.19 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.05
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[(2,4-dimethoxyphenyl)methyl-[(4-methoxyphenyl)methoxy]carbamoyl]-3-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]pyrrolidine-1,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[(2,4-dimethoxyphenyl)methyl-[(4-methoxyphenyl)methoxy]carbamoyl]-3-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[(2,4-dimethoxyphenyl)methyl-[(4-methoxyphenyl)methoxy]carbamoyl]-3-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]pyrrolidine-1,3-dicarboxylate (CID 58944746) is 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[(2,4-dimethoxyphenyl)methyl-[(4-methoxyphenyl)methoxy]carbamoyl]-3-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[(2,4-dimethoxyphenyl)methyl-[(4-methoxyphenyl)methoxy]carbamoyl]-3-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[(2,4-dimethoxyphenyl)methyl-[(4-methoxyphenyl)methoxy]carbamoyl]-3-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]pyrrolidine-1,3-dicarboxylate is CCOC(=O)[C@@]1(Cc2ccc(OCc3cc(-c4ccccc4)nc4ccccc34)cc2)CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)N(Cc1ccc(OC)cc1OC)OCc1ccc(OC)cc1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[(2,4-dimethoxyphenyl)methyl-[(4-methoxyphenyl)methoxy]carbamoyl]-3-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]pyrrolidine-1,3-dicarboxylate?
The InChIKey is HKOSVLBDNMWLOZ-GIDKFYRQSA-N. The full InChI is InChI=1S/C53H57N3O10/c1-8-63-50(58)53(30-36-18-25-42(26-19-36)64-34-40-28-47(38-14-10-9-11-15-38)54-46-17-13-12-16-44(40)46)35-55(51(59)66-52(2,3)4)32-45(53)49(57)56(65-33-37-20-23-41(60-5)24-21-37)31-39-22-27-43(61-6)29-48(39)62-7/h9-29,45H,8,30-35H2,1-7H3/t45-,53+/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[(2,4-dimethoxyphenyl)methyl-[(4-methoxyphenyl)methoxy]carbamoyl]-3-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]pyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[(2,4-dimethoxyphenyl)methyl-[(4-methoxyphenyl)methoxy]carbamoyl]-3-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]pyrrolidine-1,3-dicarboxylate has a molecular weight of 896.05 g/mol, XLogP of 9.63, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[(2,4-dimethoxyphenyl)methyl-[(4-methoxyphenyl)methoxy]carbamoyl]-3-[[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]methyl]pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 58944746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).