[4-[[2-[[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2,6-dimethylphenyl] 2-(propoxycarbonylamino)propanoate

C37H45N5O8 — CID 89177674

IUPAC[4-[[2-[[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2,6-dimethylphenyl] 2-(propoxycarbonylamino)propanoate
SMILESCCCOC(=O)NC(C)C(=O)Oc1c(C)cc(COC(=O)N(C)CCN(C)C(=O)N2C(=O)/C(=C\c3[nH]c(C)cc3C)c3ccccc32)cc1C
InChIInChI=1S/C37H45N5O8/c1-9-16-48-35(45)39-26(6)34(44)50-32-23(3)18-27(19-24(32)4)21-49-37(47)41(8)15-14-40(7)36(46)42-31-13-11-10-12-28(31)29(33(42)43)20-30-22(2)17-25(5)38-30/h10-13,17-20,26,38H,9,14-16,21H2,1-8H3,(H,39,45)/b29-20-
InChIKeyAEVHOSKVFPLADC-BRPDVVIDSA-N
MW687.79 g/mol
LogP5.89
Rot. Bonds11

About [4-[[2-[[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2,6-dimethylphenyl] 2-(propoxycarbonylamino)propanoate

[4-[[2-[[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2,6-dimethylphenyl] 2-(propoxycarbonylamino)propanoate (PubChem CID 89177674) has the molecular formula C37H45N5O8 and a molecular weight of 687.79 g/mol. Its IUPAC name is [4-[[2-[[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2,6-dimethylphenyl] 2-(propoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[4-[[2-[[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2,6-dimethylphenyl] 2-(propoxycarbonylamino)propanoate
PubChem CID89177674
Molecular FormulaC37H45N5O8
Molecular Weight687.79 g/mol
Exact Mass687.33
IUPAC Name[4-[[2-[[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2,6-dimethylphenyl] 2-(propoxycarbonylamino)propanoate
SMILESCCCOC(=O)NC(C)C(=O)Oc1c(C)cc(COC(=O)N(C)CCN(C)C(=O)N2C(=O)/C(=C\c3[nH]c(C)cc3C)c3ccccc32)cc1C
InChIInChI=1S/C37H45N5O8/c1-9-16-48-35(45)39-26(6)34(44)50-32-23(3)18-27(19-24(32)4)21-49-37(47)41(8)15-14-40(7)36(46)42-31-13-11-10-12-28(31)29(33(42)43)20-30-22(2)17-25(5)38-30/h10-13,17-20,26,38H,9,14-16,21H2,1-8H3,(H,39,45)/b29-20-
InChIKeyAEVHOSKVFPLADC-BRPDVVIDSA-N
XLogP5.89
TPSA150.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.79
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2,6-dimethylphenyl] 2-(propoxycarbonylamino)propanoate?
The IUPAC name of [4-[[2-[[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2,6-dimethylphenyl] 2-(propoxycarbonylamino)propanoate (CID 89177674) is [4-[[2-[[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2,6-dimethylphenyl] 2-(propoxycarbonylamino)propanoate.
What is the SMILES notation for [4-[[2-[[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2,6-dimethylphenyl] 2-(propoxycarbonylamino)propanoate?
The canonical SMILES for [4-[[2-[[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2,6-dimethylphenyl] 2-(propoxycarbonylamino)propanoate is CCCOC(=O)NC(C)C(=O)Oc1c(C)cc(COC(=O)N(C)CCN(C)C(=O)N2C(=O)/C(=C\c3[nH]c(C)cc3C)c3ccccc32)cc1C.
What is the InChIKey of [4-[[2-[[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2,6-dimethylphenyl] 2-(propoxycarbonylamino)propanoate?
The InChIKey is AEVHOSKVFPLADC-BRPDVVIDSA-N. The full InChI is InChI=1S/C37H45N5O8/c1-9-16-48-35(45)39-26(6)34(44)50-32-23(3)18-27(19-24(32)4)21-49-37(47)41(8)15-14-40(7)36(46)42-31-13-11-10-12-28(31)29(33(42)43)20-30-22(2)17-25(5)38-30/h10-13,17-20,26,38H,9,14-16,21H2,1-8H3,(H,39,45)/b29-20-.
What are the key properties of [4-[[2-[[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2,6-dimethylphenyl] 2-(propoxycarbonylamino)propanoate?
[4-[[2-[[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2,6-dimethylphenyl] 2-(propoxycarbonylamino)propanoate has a molecular weight of 687.79 g/mol, XLogP of 5.89, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carbonyl]-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2,6-dimethylphenyl] 2-(propoxycarbonylamino)propanoate is sourced from PubChem (CID 89177674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).