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

C28H34Br2N2O6S2 — CID 53322595

IUPACmethyl 2-[[3-(4-bromophenyl)-3-oxopropyl]amino]-4-[[3-[[3-(4-bromophenyl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate
SMILESCOC(=O)C(CCSSCCC(NCCC(=O)c1ccc(Br)cc1)C(=O)OC)NCCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C28H34Br2N2O6S2/c1-37-27(35)23(31-15-11-25(33)19-3-7-21(29)8-4-19)13-17-39-40-18-14-24(28(36)38-2)32-16-12-26(34)20-5-9-22(30)10-6-20/h3-10,23-24,31-32H,11-18H2,1-2H3
InChIKeyLVTSQDAXYPQFIF-UHFFFAOYSA-N
MW718.53 g/mol
LogP5.48
Rot. Bonds19

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

methyl 2-[[3-(4-bromophenyl)-3-oxopropyl]amino]-4-[[3-[[3-(4-bromophenyl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate (PubChem CID 53322595) has the molecular formula C28H34Br2N2O6S2 and a molecular weight of 718.53 g/mol. Its IUPAC name is methyl 2-[[3-(4-bromophenyl)-3-oxopropyl]amino]-4-[[3-[[3-(4-bromophenyl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(4-bromophenyl)-3-oxopropyl]amino]-4-[[3-[[3-(4-bromophenyl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate
PubChem CID53322595
Molecular FormulaC28H34Br2N2O6S2
Molecular Weight718.53 g/mol
Exact Mass716.02
IUPAC Namemethyl 2-[[3-(4-bromophenyl)-3-oxopropyl]amino]-4-[[3-[[3-(4-bromophenyl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate
SMILESCOC(=O)C(CCSSCCC(NCCC(=O)c1ccc(Br)cc1)C(=O)OC)NCCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C28H34Br2N2O6S2/c1-37-27(35)23(31-15-11-25(33)19-3-7-21(29)8-4-19)13-17-39-40-18-14-24(28(36)38-2)32-16-12-26(34)20-5-9-22(30)10-6-20/h3-10,23-24,31-32H,11-18H2,1-2H3
InChIKeyLVTSQDAXYPQFIF-UHFFFAOYSA-N
XLogP5.48
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.53
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(4-bromophenyl)-3-oxopropyl]amino]-4-[[3-[[3-(4-bromophenyl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate?
The IUPAC name of methyl 2-[[3-(4-bromophenyl)-3-oxopropyl]amino]-4-[[3-[[3-(4-bromophenyl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate (CID 53322595) is methyl 2-[[3-(4-bromophenyl)-3-oxopropyl]amino]-4-[[3-[[3-(4-bromophenyl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate.
What is the SMILES notation for methyl 2-[[3-(4-bromophenyl)-3-oxopropyl]amino]-4-[[3-[[3-(4-bromophenyl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate?
The canonical SMILES for methyl 2-[[3-(4-bromophenyl)-3-oxopropyl]amino]-4-[[3-[[3-(4-bromophenyl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate is COC(=O)C(CCSSCCC(NCCC(=O)c1ccc(Br)cc1)C(=O)OC)NCCC(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl 2-[[3-(4-bromophenyl)-3-oxopropyl]amino]-4-[[3-[[3-(4-bromophenyl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate?
The InChIKey is LVTSQDAXYPQFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Br2N2O6S2/c1-37-27(35)23(31-15-11-25(33)19-3-7-21(29)8-4-19)13-17-39-40-18-14-24(28(36)38-2)32-16-12-26(34)20-5-9-22(30)10-6-20/h3-10,23-24,31-32H,11-18H2,1-2H3.
What are the key properties of methyl 2-[[3-(4-bromophenyl)-3-oxopropyl]amino]-4-[[3-[[3-(4-bromophenyl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate?
methyl 2-[[3-(4-bromophenyl)-3-oxopropyl]amino]-4-[[3-[[3-(4-bromophenyl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate has a molecular weight of 718.53 g/mol, XLogP of 5.48, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(4-bromophenyl)-3-oxopropyl]amino]-4-[[3-[[3-(4-bromophenyl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate is sourced from PubChem (CID 53322595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).