methyl 2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]-3-[[2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate

C24H28Br2N4O6S2 — CID 53318646

IUPACmethyl 2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]-3-[[2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate
SMILESCOC(=O)C(CSSCC(NCCC(=O)c1cccc(Br)n1)C(=O)OC)NCCC(=O)c1cccc(Br)n1
InChIInChI=1S/C24H28Br2N4O6S2/c1-35-23(33)17(27-11-9-19(31)15-5-3-7-21(25)29-15)13-37-38-14-18(24(34)36-2)28-12-10-20(32)16-6-4-8-22(26)30-16/h3-8,17-18,27-28H,9-14H2,1-2H3
InChIKeyIHGXLWVWLGMQKX-UHFFFAOYSA-N
MW692.45 g/mol
LogP3.49
Rot. Bonds17

About methyl 2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]-3-[[2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate

methyl 2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]-3-[[2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate (PubChem CID 53318646) has the molecular formula C24H28Br2N4O6S2 and a molecular weight of 692.45 g/mol. Its IUPAC name is methyl 2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]-3-[[2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]-3-[[2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate
PubChem CID53318646
Molecular FormulaC24H28Br2N4O6S2
Molecular Weight692.45 g/mol
Exact Mass689.98
IUPAC Namemethyl 2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]-3-[[2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate
SMILESCOC(=O)C(CSSCC(NCCC(=O)c1cccc(Br)n1)C(=O)OC)NCCC(=O)c1cccc(Br)n1
InChIInChI=1S/C24H28Br2N4O6S2/c1-35-23(33)17(27-11-9-19(31)15-5-3-7-21(25)29-15)13-37-38-14-18(24(34)36-2)28-12-10-20(32)16-6-4-8-22(26)30-16/h3-8,17-18,27-28H,9-14H2,1-2H3
InChIKeyIHGXLWVWLGMQKX-UHFFFAOYSA-N
XLogP3.49
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.45
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze methyl 2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]-3-[[2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]-3-[[2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate?
The IUPAC name of methyl 2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]-3-[[2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate (CID 53318646) is methyl 2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]-3-[[2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate.
What is the SMILES notation for methyl 2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]-3-[[2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate?
The canonical SMILES for methyl 2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]-3-[[2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate is COC(=O)C(CSSCC(NCCC(=O)c1cccc(Br)n1)C(=O)OC)NCCC(=O)c1cccc(Br)n1.
What is the InChIKey of methyl 2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]-3-[[2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate?
The InChIKey is IHGXLWVWLGMQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Br2N4O6S2/c1-35-23(33)17(27-11-9-19(31)15-5-3-7-21(25)29-15)13-37-38-14-18(24(34)36-2)28-12-10-20(32)16-6-4-8-22(26)30-16/h3-8,17-18,27-28H,9-14H2,1-2H3.
What are the key properties of methyl 2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]-3-[[2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate?
methyl 2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]-3-[[2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate has a molecular weight of 692.45 g/mol, XLogP of 3.49, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]-3-[[2-[[3-(6-bromo-2-pyridinyl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate is sourced from PubChem (CID 53318646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).