methyl 2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate

C24H30I2N2O6S4 — CID 52921178

About methyl 2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate

methyl 2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate (PubChem CID 52921178) has the molecular formula C24H30I2N2O6S4 and a molecular weight of 824.59 g/mol. Its IUPAC name is methyl 2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate.

Molecular Properties

• Compound Name: methyl 2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate
• PubChem CID: 52921178
• Molecular Formula: C24H30I2N2O6S4
• Molecular Weight: 824.59 g/mol
• Exact Mass: 823.91
• IUPAC Name: methyl 2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate
• SMILES: COC(=O)C(CCSSCCC(NCCC(=O)c1ccc(I)s1)C(=O)OC)NCCC(=O)c1ccc(I)s1
• InChI: InChI=1S/C24H30I2N2O6S4/c1-33-23(31)15(27-11-7-17(29)19-3-5-21(25)37-19)9-13-35-36-14-10-16(24(32)34-2)28-12-8-18(30)20-4-6-22(26)38-20/h3-6,15-16,27-28H,7-14H2,1-2H3
• InChIKey: SSOGQCMXDAJCQI-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.59
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate?

The IUPAC name of methyl 2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate (CID 52921178) is methyl 2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate.

What is the SMILES notation for methyl 2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate?

The canonical SMILES for methyl 2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate is COC(=O)C(CCSSCCC(NCCC(=O)c1ccc(I)s1)C(=O)OC)NCCC(=O)c1ccc(I)s1.

What is the InChIKey of methyl 2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate?

The InChIKey is SSOGQCMXDAJCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30I2N2O6S4/c1-33-23(31)15(27-11-7-17(29)19-3-5-21(25)37-19)9-13-35-36-14-10-16(24(32)34-2)28-12-8-18(30)20-4-6-22(26)38-20/h3-6,15-16,27-28H,7-14H2,1-2H3.

What are the key properties of methyl 2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate?

methyl 2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate has a molecular weight of 824.59 g/mol, XLogP of 5.29, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(5-iodothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate is sourced from PubChem (CID 52921178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).