(5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl]-2H-pyrrole-5-carboxylic acid

C37H44N2O10 — CID 90885716

IUPAC(5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl]-2H-pyrrole-5-carboxylic acid
SMILESCC1=C[C@@](CC(=O)c2ccc(-c3ccc(C(=O)COC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3)cc2)(C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C37H44N2O10/c1-23-19-37(32(43)44,39(21-23)34(46)49-36(5,6)7)20-29(40)26-14-10-24(11-15-26)25-12-16-27(17-13-25)30(41)22-47-31(42)28-9-8-18-38(28)33(45)48-35(2,3)4/h10-17,19,28H,8-9,18,20-22H2,1-7H3,(H,43,44)/t28-,37+/m0/s1
InChIKeyQZWOSYAUFWHLFM-VWLRAHFJSA-N
MW676.76 g/mol
LogP6.07
Rot. Bonds9

About (5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl]-2H-pyrrole-5-carboxylic acid

(5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl]-2H-pyrrole-5-carboxylic acid (PubChem CID 90885716) has the molecular formula C37H44N2O10 and a molecular weight of 676.76 g/mol. Its IUPAC name is (5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl]-2H-pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name(5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl]-2H-pyrrole-5-carboxylic acid
PubChem CID90885716
Molecular FormulaC37H44N2O10
Molecular Weight676.76 g/mol
Exact Mass676.30
IUPAC Name(5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl]-2H-pyrrole-5-carboxylic acid
SMILESCC1=C[C@@](CC(=O)c2ccc(-c3ccc(C(=O)COC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3)cc2)(C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C37H44N2O10/c1-23-19-37(32(43)44,39(21-23)34(46)49-36(5,6)7)20-29(40)26-14-10-24(11-15-26)25-12-16-27(17-13-25)30(41)22-47-31(42)28-9-8-18-38(28)33(45)48-35(2,3)4/h10-17,19,28H,8-9,18,20-22H2,1-7H3,(H,43,44)/t28-,37+/m0/s1
InChIKeyQZWOSYAUFWHLFM-VWLRAHFJSA-N
XLogP6.07
TPSA156.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.76
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl]-2H-pyrrole-5-carboxylic acid with MolForge

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Related Compounds

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-O-[2-(4-bromo-3-methylphenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 59166386
1-O-tert-butyl 2-O-[2-(4-cyanophenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 71580310
1-O-tert-butyl 2-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] pyrrolidine-1,2-dicarboxylate
CID 118530918
1-O-tert-butyl 2-O-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzo-p-dioxin-2-yl]-2-oxoethyl] pyrrolidine-1,2-dicarboxylate
CID 77449072
1-O-tert-butyl 2-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzofuran-3-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 59611081
1-O-tert-butyl 2-O-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908691
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;N-ethyl-N-propan-2-ylpropan-2-amine
CID 158186859
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxycarbonylphenyl]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 150053212
2-O-[2-[7-(2-bromoacetyl)dibenzofuran-3-yl]-2-oxoethyl] 1-O-tert-butyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 91271855
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-(7-bromodibenzofuran-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 59610406

Frequently Asked Questions

What is the IUPAC name of (5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl]-2H-pyrrole-5-carboxylic acid?
The IUPAC name of (5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl]-2H-pyrrole-5-carboxylic acid (CID 90885716) is (5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl]-2H-pyrrole-5-carboxylic acid.
What is the SMILES notation for (5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl]-2H-pyrrole-5-carboxylic acid?
The canonical SMILES for (5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl]-2H-pyrrole-5-carboxylic acid is CC1=C[C@@](CC(=O)c2ccc(-c3ccc(C(=O)COC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3)cc2)(C(=O)O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of (5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl]-2H-pyrrole-5-carboxylic acid?
The InChIKey is QZWOSYAUFWHLFM-VWLRAHFJSA-N. The full InChI is InChI=1S/C37H44N2O10/c1-23-19-37(32(43)44,39(21-23)34(46)49-36(5,6)7)20-29(40)26-14-10-24(11-15-26)25-12-16-27(17-13-25)30(41)22-47-31(42)28-9-8-18-38(28)33(45)48-35(2,3)4/h10-17,19,28H,8-9,18,20-22H2,1-7H3,(H,43,44)/t28-,37+/m0/s1.
What are the key properties of (5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl]-2H-pyrrole-5-carboxylic acid?
(5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl]-2H-pyrrole-5-carboxylic acid has a molecular weight of 676.76 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl]-2H-pyrrole-5-carboxylic acid is sourced from PubChem (CID 90885716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).