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

C24H30Br2N2O6S4 — CID 53322594

IUPACmethyl 2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate
SMILESCOC(=O)C(CCSSCCC(NCCC(=O)c1sccc1Br)C(=O)OC)NCCC(=O)c1sccc1Br
InChIInChI=1S/C24H30Br2N2O6S4/c1-33-23(31)17(27-9-3-19(29)21-15(25)5-11-35-21)7-13-37-38-14-8-18(24(32)34-2)28-10-4-20(30)22-16(26)6-12-36-22/h5-6,11-12,17-18,27-28H,3-4,7-10,13-14H2,1-2H3
InChIKeyBJVDVNXMVFORSY-UHFFFAOYSA-N
MW730.59 g/mol
LogP5.60
Rot. Bonds19

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

methyl 2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate (PubChem CID 53322594) has the molecular formula C24H30Br2N2O6S4 and a molecular weight of 730.59 g/mol. Its IUPAC name is methyl 2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate
PubChem CID53322594
Molecular FormulaC24H30Br2N2O6S4
Molecular Weight730.59 g/mol
Exact Mass727.94
IUPAC Namemethyl 2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate
SMILESCOC(=O)C(CCSSCCC(NCCC(=O)c1sccc1Br)C(=O)OC)NCCC(=O)c1sccc1Br
InChIInChI=1S/C24H30Br2N2O6S4/c1-33-23(31)17(27-9-3-19(29)21-15(25)5-11-35-21)7-13-37-38-14-8-18(24(32)34-2)28-10-4-20(30)22-16(26)6-12-36-22/h5-6,11-12,17-18,27-28H,3-4,7-10,13-14H2,1-2H3
InChIKeyBJVDVNXMVFORSY-UHFFFAOYSA-N
XLogP5.60
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.59
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate?
The IUPAC name of methyl 2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate (CID 53322594) is methyl 2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate.
What is the SMILES notation for methyl 2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate?
The canonical SMILES for methyl 2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate is COC(=O)C(CCSSCCC(NCCC(=O)c1sccc1Br)C(=O)OC)NCCC(=O)c1sccc1Br.
What is the InChIKey of methyl 2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate?
The InChIKey is BJVDVNXMVFORSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Br2N2O6S4/c1-33-23(31)17(27-9-3-19(29)21-15(25)5-11-35-21)7-13-37-38-14-8-18(24(32)34-2)28-10-4-20(30)22-16(26)6-12-36-22/h5-6,11-12,17-18,27-28H,3-4,7-10,13-14H2,1-2H3.
What are the key properties of methyl 2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate?
methyl 2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate has a molecular weight of 730.59 g/mol, XLogP of 5.60, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate is sourced from PubChem (CID 53322594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).