methyl 3-[4-methyl-2-[[4-methyl-5-[(Z)-[4-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-5-oxopyrrol-2-ylidene]methyl]-3-propyl-1H-pyrrol-2-yl]methylidene]-5-[[3-methyl-4-[2-(4-methylphenyl)sulfonylethyl]-5-oxopyrrol-2-yl]methylidene]pyrrol-3-yl]propanoate

C48H54N4O8S2 — CID 174121654

IUPACmethyl 3-[4-methyl-2-[[4-methyl-5-[(Z)-[4-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-5-oxopyrrol-2-ylidene]methyl]-3-propyl-1H-pyrrol-2-yl]methylidene]-5-[[3-methyl-4-[2-(4-methylphenyl)sulfonylethyl]-5-oxopyrrol-2-yl]methylidene]pyrrol-3-yl]propanoate
SMILESCCCc1c(C=c2[nH]c(=CC3=NC(=O)C(CCS(=O)(=O)c4ccc(C)cc4)=C3C)c(C)c2CCC(=O)OC)[nH]c(/C=C2\NC(=O)C(C)=C2CCS(=O)(=O)c2ccc(C)cc2)c1C
InChIInChI=1S/C48H54N4O8S2/c1-9-10-36-30(4)41(26-45-38(33(7)47(54)52-45)21-23-61(56,57)34-15-11-28(2)12-16-34)50-43(36)27-44-37(19-20-46(53)60-8)31(5)40(49-44)25-42-32(6)39(48(55)51-42)22-24-62(58,59)35-17-13-29(3)14-18-35/h11-18,25-27,49-50H,9-10,19-24H2,1-8H3,(H,52,54)/b40-25?,44-27?,45-26-
InChIKeyQQBUWLHOOOYUJA-ZEABCIAUSA-N
MW879.11 g/mol
LogP6.06
Rot. Bonds16

About methyl 3-[4-methyl-2-[[4-methyl-5-[(Z)-[4-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-5-oxopyrrol-2-ylidene]methyl]-3-propyl-1H-pyrrol-2-yl]methylidene]-5-[[3-methyl-4-[2-(4-methylphenyl)sulfonylethyl]-5-oxopyrrol-2-yl]methylidene]pyrrol-3-yl]propanoate

methyl 3-[4-methyl-2-[[4-methyl-5-[(Z)-[4-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-5-oxopyrrol-2-ylidene]methyl]-3-propyl-1H-pyrrol-2-yl]methylidene]-5-[[3-methyl-4-[2-(4-methylphenyl)sulfonylethyl]-5-oxopyrrol-2-yl]methylidene]pyrrol-3-yl]propanoate (PubChem CID 174121654) has the molecular formula C48H54N4O8S2 and a molecular weight of 879.11 g/mol. Its IUPAC name is methyl 3-[4-methyl-2-[[4-methyl-5-[(Z)-[4-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-5-oxopyrrol-2-ylidene]methyl]-3-propyl-1H-pyrrol-2-yl]methylidene]-5-[[3-methyl-4-[2-(4-methylphenyl)sulfonylethyl]-5-oxopyrrol-2-yl]methylidene]pyrrol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-methyl-2-[[4-methyl-5-[(Z)-[4-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-5-oxopyrrol-2-ylidene]methyl]-3-propyl-1H-pyrrol-2-yl]methylidene]-5-[[3-methyl-4-[2-(4-methylphenyl)sulfonylethyl]-5-oxopyrrol-2-yl]methylidene]pyrrol-3-yl]propanoate
PubChem CID174121654
Molecular FormulaC48H54N4O8S2
Molecular Weight879.11 g/mol
Exact Mass878.34
IUPAC Namemethyl 3-[4-methyl-2-[[4-methyl-5-[(Z)-[4-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-5-oxopyrrol-2-ylidene]methyl]-3-propyl-1H-pyrrol-2-yl]methylidene]-5-[[3-methyl-4-[2-(4-methylphenyl)sulfonylethyl]-5-oxopyrrol-2-yl]methylidene]pyrrol-3-yl]propanoate
SMILESCCCc1c(C=c2[nH]c(=CC3=NC(=O)C(CCS(=O)(=O)c4ccc(C)cc4)=C3C)c(C)c2CCC(=O)OC)[nH]c(/C=C2\NC(=O)C(C)=C2CCS(=O)(=O)c2ccc(C)cc2)c1C
InChIInChI=1S/C48H54N4O8S2/c1-9-10-36-30(4)41(26-45-38(33(7)47(54)52-45)21-23-61(56,57)34-15-11-28(2)12-16-34)50-43(36)27-44-37(19-20-46(53)60-8)31(5)40(49-44)25-42-32(6)39(48(55)51-42)22-24-62(58,59)35-17-13-29(3)14-18-35/h11-18,25-27,49-50H,9-10,19-24H2,1-8H3,(H,52,54)/b40-25?,44-27?,45-26-
InChIKeyQQBUWLHOOOYUJA-ZEABCIAUSA-N
XLogP6.06
TPSA184.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.11
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 3-[4-methyl-2-[[4-methyl-5-[(Z)-[4-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-5-oxopyrrol-2-ylidene]methyl]-3-propyl-1H-pyrrol-2-yl]methylidene]-5-[[3-methyl-4-[2-(4-methylphenyl)sulfonylethyl]-5-oxopyrrol-2-yl]methylidene]pyrrol-3-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-methyl-2-[[4-methyl-5-[(Z)-[4-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-5-oxopyrrol-2-ylidene]methyl]-3-propyl-1H-pyrrol-2-yl]methylidene]-5-[[3-methyl-4-[2-(4-methylphenyl)sulfonylethyl]-5-oxopyrrol-2-yl]methylidene]pyrrol-3-yl]propanoate?
The IUPAC name of methyl 3-[4-methyl-2-[[4-methyl-5-[(Z)-[4-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-5-oxopyrrol-2-ylidene]methyl]-3-propyl-1H-pyrrol-2-yl]methylidene]-5-[[3-methyl-4-[2-(4-methylphenyl)sulfonylethyl]-5-oxopyrrol-2-yl]methylidene]pyrrol-3-yl]propanoate (CID 174121654) is methyl 3-[4-methyl-2-[[4-methyl-5-[(Z)-[4-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-5-oxopyrrol-2-ylidene]methyl]-3-propyl-1H-pyrrol-2-yl]methylidene]-5-[[3-methyl-4-[2-(4-methylphenyl)sulfonylethyl]-5-oxopyrrol-2-yl]methylidene]pyrrol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[4-methyl-2-[[4-methyl-5-[(Z)-[4-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-5-oxopyrrol-2-ylidene]methyl]-3-propyl-1H-pyrrol-2-yl]methylidene]-5-[[3-methyl-4-[2-(4-methylphenyl)sulfonylethyl]-5-oxopyrrol-2-yl]methylidene]pyrrol-3-yl]propanoate?
The canonical SMILES for methyl 3-[4-methyl-2-[[4-methyl-5-[(Z)-[4-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-5-oxopyrrol-2-ylidene]methyl]-3-propyl-1H-pyrrol-2-yl]methylidene]-5-[[3-methyl-4-[2-(4-methylphenyl)sulfonylethyl]-5-oxopyrrol-2-yl]methylidene]pyrrol-3-yl]propanoate is CCCc1c(C=c2[nH]c(=CC3=NC(=O)C(CCS(=O)(=O)c4ccc(C)cc4)=C3C)c(C)c2CCC(=O)OC)[nH]c(/C=C2\NC(=O)C(C)=C2CCS(=O)(=O)c2ccc(C)cc2)c1C.
What is the InChIKey of methyl 3-[4-methyl-2-[[4-methyl-5-[(Z)-[4-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-5-oxopyrrol-2-ylidene]methyl]-3-propyl-1H-pyrrol-2-yl]methylidene]-5-[[3-methyl-4-[2-(4-methylphenyl)sulfonylethyl]-5-oxopyrrol-2-yl]methylidene]pyrrol-3-yl]propanoate?
The InChIKey is QQBUWLHOOOYUJA-ZEABCIAUSA-N. The full InChI is InChI=1S/C48H54N4O8S2/c1-9-10-36-30(4)41(26-45-38(33(7)47(54)52-45)21-23-61(56,57)34-15-11-28(2)12-16-34)50-43(36)27-44-37(19-20-46(53)60-8)31(5)40(49-44)25-42-32(6)39(48(55)51-42)22-24-62(58,59)35-17-13-29(3)14-18-35/h11-18,25-27,49-50H,9-10,19-24H2,1-8H3,(H,52,54)/b40-25?,44-27?,45-26-.
What are the key properties of methyl 3-[4-methyl-2-[[4-methyl-5-[(Z)-[4-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-5-oxopyrrol-2-ylidene]methyl]-3-propyl-1H-pyrrol-2-yl]methylidene]-5-[[3-methyl-4-[2-(4-methylphenyl)sulfonylethyl]-5-oxopyrrol-2-yl]methylidene]pyrrol-3-yl]propanoate?
methyl 3-[4-methyl-2-[[4-methyl-5-[(Z)-[4-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-5-oxopyrrol-2-ylidene]methyl]-3-propyl-1H-pyrrol-2-yl]methylidene]-5-[[3-methyl-4-[2-(4-methylphenyl)sulfonylethyl]-5-oxopyrrol-2-yl]methylidene]pyrrol-3-yl]propanoate has a molecular weight of 879.11 g/mol, XLogP of 6.06, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-methyl-2-[[4-methyl-5-[(Z)-[4-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-5-oxopyrrol-2-ylidene]methyl]-3-propyl-1H-pyrrol-2-yl]methylidene]-5-[[3-methyl-4-[2-(4-methylphenyl)sulfonylethyl]-5-oxopyrrol-2-yl]methylidene]pyrrol-3-yl]propanoate is sourced from PubChem (CID 174121654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).