[(2R)-1-[[4-[(1R)-1-[2-[1-[[4-[(1R)-1-[2-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-2-methyl-1-oxopropan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-1-oxopropan-2-yl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate

C54H59N3O12 — CID 129314844

IUPAC[(2R)-1-[[4-[(1R)-1-[2-[1-[[4-[(1R)-1-[2-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-2-methyl-1-oxopropan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-1-oxopropan-2-yl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate
SMILESCOC(=O)[C@@H](OC(=O)c1cccn1[C@H](C)c1ccc(COC(=O)C(C)(C)OC(=O)c2cccn2[C@H](C)c2ccc(COC(=O)[C@@H](C)OC(=O)c3cccn3[C@H](C)c3ccccc3)cc2)cc1)C(C)C
InChIInChI=1S/C54H59N3O12/c1-34(2)47(52(62)64-9)68-50(60)45-19-14-30-56(45)36(4)42-27-23-40(24-28-42)33-66-53(63)54(7,8)69-51(61)46-20-15-31-57(46)37(5)43-25-21-39(22-26-43)32-65-48(58)38(6)67-49(59)44-18-13-29-55(44)35(3)41-16-11-10-12-17-41/h10-31,34-38,47H,32-33H2,1-9H3/t35-,36-,37-,38-,47+/m1/s1
InChIKeyBFZVFVWTXXPKAA-WBAIDBPYSA-N
MW942.07 g/mol
LogP9.24
Rot. Bonds20

About [(2R)-1-[[4-[(1R)-1-[2-[1-[[4-[(1R)-1-[2-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-2-methyl-1-oxopropan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-1-oxopropan-2-yl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate

[(2R)-1-[[4-[(1R)-1-[2-[1-[[4-[(1R)-1-[2-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-2-methyl-1-oxopropan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-1-oxopropan-2-yl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate (PubChem CID 129314844) has the molecular formula C54H59N3O12 and a molecular weight of 942.07 g/mol. Its IUPAC name is [(2R)-1-[[4-[(1R)-1-[2-[1-[[4-[(1R)-1-[2-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-2-methyl-1-oxopropan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-1-oxopropan-2-yl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[[4-[(1R)-1-[2-[1-[[4-[(1R)-1-[2-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-2-methyl-1-oxopropan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-1-oxopropan-2-yl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate
PubChem CID129314844
Molecular FormulaC54H59N3O12
Molecular Weight942.07 g/mol
Exact Mass941.41
IUPAC Name[(2R)-1-[[4-[(1R)-1-[2-[1-[[4-[(1R)-1-[2-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-2-methyl-1-oxopropan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-1-oxopropan-2-yl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate
SMILESCOC(=O)[C@@H](OC(=O)c1cccn1[C@H](C)c1ccc(COC(=O)C(C)(C)OC(=O)c2cccn2[C@H](C)c2ccc(COC(=O)[C@@H](C)OC(=O)c3cccn3[C@H](C)c3ccccc3)cc2)cc1)C(C)C
InChIInChI=1S/C54H59N3O12/c1-34(2)47(52(62)64-9)68-50(60)45-19-14-30-56(45)36(4)42-27-23-40(24-28-42)33-66-53(63)54(7,8)69-51(61)46-20-15-31-57(46)37(5)43-25-21-39(22-26-43)32-65-48(58)38(6)67-49(59)44-18-13-29-55(44)35(3)41-16-11-10-12-17-41/h10-31,34-38,47H,32-33H2,1-9H3/t35-,36-,37-,38-,47+/m1/s1
InChIKeyBFZVFVWTXXPKAA-WBAIDBPYSA-N
XLogP9.24
TPSA172.59 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.07
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R)-1-[[4-[(1R)-1-[2-[1-[[4-[(1R)-1-[2-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-2-methyl-1-oxopropan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-1-oxopropan-2-yl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[4-[(1R)-1-[2-[1-[[4-[(1R)-1-[2-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-2-methyl-1-oxopropan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-1-oxopropan-2-yl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate?
The IUPAC name of [(2R)-1-[[4-[(1R)-1-[2-[1-[[4-[(1R)-1-[2-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-2-methyl-1-oxopropan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-1-oxopropan-2-yl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate (CID 129314844) is [(2R)-1-[[4-[(1R)-1-[2-[1-[[4-[(1R)-1-[2-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-2-methyl-1-oxopropan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-1-oxopropan-2-yl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate.
What is the SMILES notation for [(2R)-1-[[4-[(1R)-1-[2-[1-[[4-[(1R)-1-[2-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-2-methyl-1-oxopropan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-1-oxopropan-2-yl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate?
The canonical SMILES for [(2R)-1-[[4-[(1R)-1-[2-[1-[[4-[(1R)-1-[2-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-2-methyl-1-oxopropan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-1-oxopropan-2-yl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate is COC(=O)[C@@H](OC(=O)c1cccn1[C@H](C)c1ccc(COC(=O)C(C)(C)OC(=O)c2cccn2[C@H](C)c2ccc(COC(=O)[C@@H](C)OC(=O)c3cccn3[C@H](C)c3ccccc3)cc2)cc1)C(C)C.
What is the InChIKey of [(2R)-1-[[4-[(1R)-1-[2-[1-[[4-[(1R)-1-[2-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-2-methyl-1-oxopropan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-1-oxopropan-2-yl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate?
The InChIKey is BFZVFVWTXXPKAA-WBAIDBPYSA-N. The full InChI is InChI=1S/C54H59N3O12/c1-34(2)47(52(62)64-9)68-50(60)45-19-14-30-56(45)36(4)42-27-23-40(24-28-42)33-66-53(63)54(7,8)69-51(61)46-20-15-31-57(46)37(5)43-25-21-39(22-26-43)32-65-48(58)38(6)67-49(59)44-18-13-29-55(44)35(3)41-16-11-10-12-17-41/h10-31,34-38,47H,32-33H2,1-9H3/t35-,36-,37-,38-,47+/m1/s1.
What are the key properties of [(2R)-1-[[4-[(1R)-1-[2-[1-[[4-[(1R)-1-[2-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-2-methyl-1-oxopropan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-1-oxopropan-2-yl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate?
[(2R)-1-[[4-[(1R)-1-[2-[1-[[4-[(1R)-1-[2-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-2-methyl-1-oxopropan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-1-oxopropan-2-yl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate has a molecular weight of 942.07 g/mol, XLogP of 9.24, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[4-[(1R)-1-[2-[1-[[4-[(1R)-1-[2-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-2-methyl-1-oxopropan-2-yl]oxycarbonylpyrrol-1-yl]ethyl]phenyl]methoxy]-1-oxopropan-2-yl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate is sourced from PubChem (CID 129314844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).