3-[(2Z)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoic acid

C35H40N4O7 — CID 15330925

IUPAC3-[(2Z)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoic acid
SMILESC=CC1=C(C)C(CC2=N/C(=C3\c4[nH]c(Cc5[nH]c(C=O)c(C)c5CC)c(C)c4C(=O)C3C(=O)OC)C(CCC(=O)O)C2C)NC1=O
InChIInChI=1S/C35H40N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,14,17,21,23,30,36,38H,2,8,10-13H2,1,3-7H3,(H,39,44)(H,41,42)/b31-29-
InChIKeyULSSSZOYSMVFIJ-YCNYHXFESA-N
MW628.73 g/mol
LogP4.58
Rot. Bonds11

About 3-[(2Z)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoic acid

3-[(2Z)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoic acid (PubChem CID 15330925) has the molecular formula C35H40N4O7 and a molecular weight of 628.73 g/mol. Its IUPAC name is 3-[(2Z)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2Z)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoic acid
PubChem CID15330925
Molecular FormulaC35H40N4O7
Molecular Weight628.73 g/mol
Exact Mass628.29
IUPAC Name3-[(2Z)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoic acid
SMILESC=CC1=C(C)C(CC2=N/C(=C3\c4[nH]c(Cc5[nH]c(C=O)c(C)c5CC)c(C)c4C(=O)C3C(=O)OC)C(CCC(=O)O)C2C)NC1=O
InChIInChI=1S/C35H40N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,14,17,21,23,30,36,38H,2,8,10-13H2,1,3-7H3,(H,39,44)(H,41,42)/b31-29-
InChIKeyULSSSZOYSMVFIJ-YCNYHXFESA-N
XLogP4.58
TPSA170.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.73
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[(2Z)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoic acid with MolForge

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Related Compounds

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CID 15775275
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Hv-NCC-1
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CID 100917761
Bn-NCC-1
CID 131752318
Primary fluorescent chlorophyll catabolite
CID 23657843
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CID 50986257
Primary fluorescent chlorophyll catabolite(2-)
CID 54740347
3-[(2Z,3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoate
CID 91819909
Bn-NCC-2
CID 131752319
3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-(3-ethenyl-5-formyl-4-methyl-1H-pyrrole-2-carbonyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
CID 126456545
3-[(2Z,5Z)-2-[[3-(2-Carboxyethyl)-5-(4-ethenyl-5-formyl-3-methyl-1H-pyrrole-2-carbonyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
CID 126456547

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[(2Z)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoic acid (CID 15330925) is 3-[(2Z)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[(2Z)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[(2Z)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoic acid is C=CC1=C(C)C(CC2=N/C(=C3\c4[nH]c(Cc5[nH]c(C=O)c(C)c5CC)c(C)c4C(=O)C3C(=O)OC)C(CCC(=O)O)C2C)NC1=O.
What is the InChIKey of 3-[(2Z)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoic acid?
The InChIKey is ULSSSZOYSMVFIJ-YCNYHXFESA-N. The full InChI is InChI=1S/C35H40N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,14,17,21,23,30,36,38H,2,8,10-13H2,1,3-7H3,(H,39,44)(H,41,42)/b31-29-.
What are the key properties of 3-[(2Z)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoic acid?
3-[(2Z)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoic acid has a molecular weight of 628.73 g/mol, XLogP of 4.58, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoic acid is sourced from PubChem (CID 15330925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).