5-[4-[[(5Z)-5-[(5-acetamido-3,4-dimethyl-1H-pyrrol-2-yl)-phenylmethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutyl]sulfanylbenzene-1,3-dicarboxylic acid

C42H48N4O8S — CID 59222624

IUPAC5-[4-[[(5Z)-5-[(5-acetamido-3,4-dimethyl-1H-pyrrol-2-yl)-phenylmethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutyl]sulfanylbenzene-1,3-dicarboxylic acid
SMILESCC(=O)Nc1[nH]c(/C(=C2\N=C(NC(=O)CCCSc3cc(C(=O)O)cc(C(=O)O)c3)C(C(=O)OC3C(C)CC(C)CC3C)=C2C)c2ccccc2)c(C)c1C
InChIInChI=1S/C42H48N4O8S/c1-21-16-22(2)37(23(3)17-21)54-42(53)33-26(6)36(34(28-12-9-8-10-13-28)35-24(4)25(5)38(45-35)43-27(7)47)46-39(33)44-32(48)14-11-15-55-31-19-29(40(49)50)18-30(20-31)41(51)52/h8-10,12-13,18-23,37,45H,11,14-17H2,1-7H3,(H,43,47)(H,49,50)(H,51,52)(H,44,46,48)/b36-34-
InChIKeyPXJRTHMTUSQSOM-ZSWXBHCYSA-N
MW768.93 g/mol
LogP7.78
Rot. Bonds12

About 5-[4-[[(5Z)-5-[(5-acetamido-3,4-dimethyl-1H-pyrrol-2-yl)-phenylmethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutyl]sulfanylbenzene-1,3-dicarboxylic acid

5-[4-[[(5Z)-5-[(5-acetamido-3,4-dimethyl-1H-pyrrol-2-yl)-phenylmethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutyl]sulfanylbenzene-1,3-dicarboxylic acid (PubChem CID 59222624) has the molecular formula C42H48N4O8S and a molecular weight of 768.93 g/mol. Its IUPAC name is 5-[4-[[(5Z)-5-[(5-acetamido-3,4-dimethyl-1H-pyrrol-2-yl)-phenylmethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutyl]sulfanylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[4-[[(5Z)-5-[(5-acetamido-3,4-dimethyl-1H-pyrrol-2-yl)-phenylmethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutyl]sulfanylbenzene-1,3-dicarboxylic acid
PubChem CID59222624
Molecular FormulaC42H48N4O8S
Molecular Weight768.93 g/mol
Exact Mass768.32
IUPAC Name5-[4-[[(5Z)-5-[(5-acetamido-3,4-dimethyl-1H-pyrrol-2-yl)-phenylmethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutyl]sulfanylbenzene-1,3-dicarboxylic acid
SMILESCC(=O)Nc1[nH]c(/C(=C2\N=C(NC(=O)CCCSc3cc(C(=O)O)cc(C(=O)O)c3)C(C(=O)OC3C(C)CC(C)CC3C)=C2C)c2ccccc2)c(C)c1C
InChIInChI=1S/C42H48N4O8S/c1-21-16-22(2)37(23(3)17-21)54-42(53)33-26(6)36(34(28-12-9-8-10-13-28)35-24(4)25(5)38(45-35)43-27(7)47)46-39(33)44-32(48)14-11-15-55-31-19-29(40(49)50)18-30(20-31)41(51)52/h8-10,12-13,18-23,37,45H,11,14-17H2,1-7H3,(H,43,47)(H,49,50)(H,51,52)(H,44,46,48)/b36-34-
InChIKeyPXJRTHMTUSQSOM-ZSWXBHCYSA-N
XLogP7.78
TPSA187.25 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.93
LogP ≤ 57.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[4-[[(5Z)-5-[(5-acetamido-3,4-dimethyl-1H-pyrrol-2-yl)-phenylmethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutyl]sulfanylbenzene-1,3-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(5Z)-5-[(5-acetamido-3,4-dimethyl-1H-pyrrol-2-yl)-phenylmethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutyl]sulfanylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[4-[[(5Z)-5-[(5-acetamido-3,4-dimethyl-1H-pyrrol-2-yl)-phenylmethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutyl]sulfanylbenzene-1,3-dicarboxylic acid (CID 59222624) is 5-[4-[[(5Z)-5-[(5-acetamido-3,4-dimethyl-1H-pyrrol-2-yl)-phenylmethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutyl]sulfanylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[4-[[(5Z)-5-[(5-acetamido-3,4-dimethyl-1H-pyrrol-2-yl)-phenylmethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutyl]sulfanylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[4-[[(5Z)-5-[(5-acetamido-3,4-dimethyl-1H-pyrrol-2-yl)-phenylmethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutyl]sulfanylbenzene-1,3-dicarboxylic acid is CC(=O)Nc1[nH]c(/C(=C2\N=C(NC(=O)CCCSc3cc(C(=O)O)cc(C(=O)O)c3)C(C(=O)OC3C(C)CC(C)CC3C)=C2C)c2ccccc2)c(C)c1C.
What is the InChIKey of 5-[4-[[(5Z)-5-[(5-acetamido-3,4-dimethyl-1H-pyrrol-2-yl)-phenylmethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutyl]sulfanylbenzene-1,3-dicarboxylic acid?
The InChIKey is PXJRTHMTUSQSOM-ZSWXBHCYSA-N. The full InChI is InChI=1S/C42H48N4O8S/c1-21-16-22(2)37(23(3)17-21)54-42(53)33-26(6)36(34(28-12-9-8-10-13-28)35-24(4)25(5)38(45-35)43-27(7)47)46-39(33)44-32(48)14-11-15-55-31-19-29(40(49)50)18-30(20-31)41(51)52/h8-10,12-13,18-23,37,45H,11,14-17H2,1-7H3,(H,43,47)(H,49,50)(H,51,52)(H,44,46,48)/b36-34-.
What are the key properties of 5-[4-[[(5Z)-5-[(5-acetamido-3,4-dimethyl-1H-pyrrol-2-yl)-phenylmethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutyl]sulfanylbenzene-1,3-dicarboxylic acid?
5-[4-[[(5Z)-5-[(5-acetamido-3,4-dimethyl-1H-pyrrol-2-yl)-phenylmethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutyl]sulfanylbenzene-1,3-dicarboxylic acid has a molecular weight of 768.93 g/mol, XLogP of 7.78, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(5Z)-5-[(5-acetamido-3,4-dimethyl-1H-pyrrol-2-yl)-phenylmethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]amino]-4-oxobutyl]sulfanylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 59222624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).