methyl 2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate

C22H26Br2N2O6S4 — CID 52921175

About methyl 2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate

methyl 2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate (PubChem CID 52921175) has the molecular formula C22H26Br2N2O6S4 and a molecular weight of 702.53 g/mol. Its IUPAC name is methyl 2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate
• PubChem CID: 52921175
• Molecular Formula: C22H26Br2N2O6S4
• Molecular Weight: 702.53 g/mol
• Exact Mass: 699.90
• IUPAC Name: methyl 2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate
• SMILES: COC(=O)C(CSSCC(NCCC(=O)c1ccc(Br)s1)C(=O)OC)NCCC(=O)c1ccc(Br)s1
• InChI: InChI=1S/C22H26Br2N2O6S4/c1-31-21(29)13(25-9-7-15(27)17-3-5-19(23)35-17)11-33-34-12-14(22(30)32-2)26-10-8-16(28)18-4-6-20(24)36-18/h3-6,13-14,25-26H,7-12H2,1-2H3
• InChIKey: OWBQZPFOANIVAY-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.53
LogP ≤ 5	4.82
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'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate?

The IUPAC name of methyl 2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate (CID 52921175) is methyl 2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate.

What is the SMILES notation for methyl 2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate?

The canonical SMILES for methyl 2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate is COC(=O)C(CSSCC(NCCC(=O)c1ccc(Br)s1)C(=O)OC)NCCC(=O)c1ccc(Br)s1.

What is the InChIKey of methyl 2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate?

The InChIKey is OWBQZPFOANIVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Br2N2O6S4/c1-31-21(29)13(25-9-7-15(27)17-3-5-19(23)35-17)11-33-34-12-14(22(30)32-2)26-10-8-16(28)18-4-6-20(24)36-18/h3-6,13-14,25-26H,7-12H2,1-2H3.

What are the key properties of methyl 2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate?

methyl 2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate has a molecular weight of 702.53 g/mol, XLogP of 4.82, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(5-bromothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate is sourced from PubChem (CID 52921175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).