methyl 3-[5-formyl-2-[[5-formyl-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrol-2-yl]disulfanyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrol-3-yl]propanoate

C24H28N2O10S2 — CID 15806301

About methyl 3-[5-formyl-2-[[5-formyl-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrol-2-yl]disulfanyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrol-3-yl]propanoate

methyl 3-[5-formyl-2-[[5-formyl-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrol-2-yl]disulfanyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrol-3-yl]propanoate (PubChem CID 15806301) has the molecular formula C24H28N2O10S2 and a molecular weight of 568.63 g/mol. Its IUPAC name is methyl 3-[5-formyl-2-[[5-formyl-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrol-2-yl]disulfanyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrol-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[5-formyl-2-[[5-formyl-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrol-2-yl]disulfanyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrol-3-yl]propanoate
• PubChem CID: 15806301
• Molecular Formula: C24H28N2O10S2
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.12
• IUPAC Name: methyl 3-[5-formyl-2-[[5-formyl-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrol-2-yl]disulfanyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrol-3-yl]propanoate
• SMILES: COC(=O)CCc1c(SSc2[nH]c(C=O)c(CC(=O)OC)c2CCC(=O)OC)[nH]c(C=O)c1CC(=O)OC
• InChI: InChI=1S/C24H28N2O10S2/c1-33-19(29)7-5-13-15(9-21(31)35-3)17(11-27)25-23(13)37-38-24-14(6-8-20(30)34-2)16(10-22(32)36-4)18(12-28)26-24/h11-12,25-26H,5-10H2,1-4H3
• InChIKey: FTOGMTAQSBEOKR-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 170.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-formyl-2-[[5-formyl-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrol-2-yl]disulfanyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrol-3-yl]propanoate?

The IUPAC name of methyl 3-[5-formyl-2-[[5-formyl-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrol-2-yl]disulfanyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrol-3-yl]propanoate (CID 15806301) is methyl 3-[5-formyl-2-[[5-formyl-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrol-2-yl]disulfanyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrol-3-yl]propanoate.

What is the SMILES notation for methyl 3-[5-formyl-2-[[5-formyl-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrol-2-yl]disulfanyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrol-3-yl]propanoate?

The canonical SMILES for methyl 3-[5-formyl-2-[[5-formyl-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrol-2-yl]disulfanyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrol-3-yl]propanoate is COC(=O)CCc1c(SSc2[nH]c(C=O)c(CC(=O)OC)c2CCC(=O)OC)[nH]c(C=O)c1CC(=O)OC.

What is the InChIKey of methyl 3-[5-formyl-2-[[5-formyl-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrol-2-yl]disulfanyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrol-3-yl]propanoate?

The InChIKey is FTOGMTAQSBEOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O10S2/c1-33-19(29)7-5-13-15(9-21(31)35-3)17(11-27)25-23(13)37-38-24-14(6-8-20(30)34-2)16(10-22(32)36-4)18(12-28)26-24/h11-12,25-26H,5-10H2,1-4H3.

What are the key properties of methyl 3-[5-formyl-2-[[5-formyl-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrol-2-yl]disulfanyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrol-3-yl]propanoate?

methyl 3-[5-formyl-2-[[5-formyl-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrol-2-yl]disulfanyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrol-3-yl]propanoate has a molecular weight of 568.63 g/mol, XLogP of 2.41, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-formyl-2-[[5-formyl-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrol-2-yl]disulfanyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrol-3-yl]propanoate is sourced from PubChem (CID 15806301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).