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

C22H26Br2N2O6S4 — CID 53325214

IUPACmethyl 2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate
SMILESCOC(=O)C(CSSCC(NCCC(=O)c1sccc1Br)C(=O)OC)NCCC(=O)c1sccc1Br
InChIInChI=1S/C22H26Br2N2O6S4/c1-31-21(29)15(25-7-3-17(27)19-13(23)5-9-33-19)11-35-36-12-16(22(30)32-2)26-8-4-18(28)20-14(24)6-10-34-20/h5-6,9-10,15-16,25-26H,3-4,7-8,11-12H2,1-2H3
InChIKeyPYSOJDWXEYPWEF-UHFFFAOYSA-N
MW702.53 g/mol
LogP4.82
Rot. Bonds17

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

methyl 2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate (PubChem CID 53325214) has the molecular formula C22H26Br2N2O6S4 and a molecular weight of 702.53 g/mol. Its IUPAC name is methyl 2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate
PubChem CID53325214
Molecular FormulaC22H26Br2N2O6S4
Molecular Weight702.53 g/mol
Exact Mass699.90
IUPAC Namemethyl 2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate
SMILESCOC(=O)C(CSSCC(NCCC(=O)c1sccc1Br)C(=O)OC)NCCC(=O)c1sccc1Br
InChIInChI=1S/C22H26Br2N2O6S4/c1-31-21(29)15(25-7-3-17(27)19-13(23)5-9-33-19)11-35-36-12-16(22(30)32-2)26-8-4-18(28)20-14(24)6-10-34-20/h5-6,9-10,15-16,25-26H,3-4,7-8,11-12H2,1-2H3
InChIKeyPYSOJDWXEYPWEF-UHFFFAOYSA-N
XLogP4.82
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.53
LogP ≤ 54.82
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]-3-[[2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate with MolForge

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Related Compounds

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
methyl 2-[(3-bromothiophene-2-carbonyl)amino]-4-methylpentanoate
CID 47234037
1-(3-bromothiophen-2-yl)-5-methylhexan-1-one
CID 115795448
methyl 2-[[3-(4-bromophenyl)-3-oxopropyl]amino]-4-[[3-[[3-(4-bromophenyl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate
CID 53322595
2-[(3-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid
CID 63804280
3-bromo-N-propylthiophene-2-carboxamide
CID 58831720
(2S)-2-[(3-bromothiophene-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 63804267
3-bromo-N-(2-methoxyethyl)-N-propan-2-ylthiophene-2-carboxamide
CID 82951468
4-[(3-bromothiophene-2-carbonyl)amino]-2-methylbutanoic acid
CID 80538498
1-(3-bromothiophen-2-yl)-2-[3-(2-methoxyethoxy)propoxy]ethanone
CID 103403696
(2S)-2-[(3-bromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 107039188
methyl 2-[(3-bromothiophen-2-yl)methylamino]hexanoate
CID 103868448

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate?
The IUPAC name of methyl 2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate (CID 53325214) is methyl 2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate.
What is the SMILES notation for methyl 2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate?
The canonical SMILES for methyl 2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate is COC(=O)C(CSSCC(NCCC(=O)c1sccc1Br)C(=O)OC)NCCC(=O)c1sccc1Br.
What is the InChIKey of methyl 2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate?
The InChIKey is PYSOJDWXEYPWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Br2N2O6S4/c1-31-21(29)15(25-7-3-17(27)19-13(23)5-9-33-19)11-35-36-12-16(22(30)32-2)26-8-4-18(28)20-14(24)6-10-34-20/h5-6,9-10,15-16,25-26H,3-4,7-8,11-12H2,1-2H3.
What are the key properties of methyl 2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate?
methyl 2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(3-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-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate is sourced from PubChem (CID 53325214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).