2-[(3-bromo-4-hydroxyphenyl)methyl]-N-[2-[2-[2-[(3-bromo-4-hydroxyphenyl)methyl]prop-2-enoylamino]ethyldisulfanyl]ethyl]prop-2-enamide

C24H26Br2N2O4S2 — CID 70694593

IUPAC2-[(3-bromo-4-hydroxyphenyl)methyl]-N-[2-[2-[2-[(3-bromo-4-hydroxyphenyl)methyl]prop-2-enoylamino]ethyldisulfanyl]ethyl]prop-2-enamide
SMILESC=C(Cc1ccc(O)c(Br)c1)C(=O)NCCSSCCNC(=O)C(=C)Cc1ccc(O)c(Br)c1
InChIInChI=1S/C24H26Br2N2O4S2/c1-15(11-17-3-5-21(29)19(25)13-17)23(31)27-7-9-33-34-10-8-28-24(32)16(2)12-18-4-6-22(30)20(26)14-18/h3-6,13-14,29-30H,1-2,7-12H2,(H,27,31)(H,28,32)
InChIKeyLEXQRXBHJSANAY-UHFFFAOYSA-N
MW630.42 g/mol
LogP5.13
Rot. Bonds13

About 2-[(3-bromo-4-hydroxyphenyl)methyl]-N-[2-[2-[2-[(3-bromo-4-hydroxyphenyl)methyl]prop-2-enoylamino]ethyldisulfanyl]ethyl]prop-2-enamide

2-[(3-bromo-4-hydroxyphenyl)methyl]-N-[2-[2-[2-[(3-bromo-4-hydroxyphenyl)methyl]prop-2-enoylamino]ethyldisulfanyl]ethyl]prop-2-enamide (PubChem CID 70694593) has the molecular formula C24H26Br2N2O4S2 and a molecular weight of 630.42 g/mol. Its IUPAC name is 2-[(3-bromo-4-hydroxyphenyl)methyl]-N-[2-[2-[2-[(3-bromo-4-hydroxyphenyl)methyl]prop-2-enoylamino]ethyldisulfanyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name2-[(3-bromo-4-hydroxyphenyl)methyl]-N-[2-[2-[2-[(3-bromo-4-hydroxyphenyl)methyl]prop-2-enoylamino]ethyldisulfanyl]ethyl]prop-2-enamide
PubChem CID70694593
Molecular FormulaC24H26Br2N2O4S2
Molecular Weight630.42 g/mol
Exact Mass627.97
IUPAC Name2-[(3-bromo-4-hydroxyphenyl)methyl]-N-[2-[2-[2-[(3-bromo-4-hydroxyphenyl)methyl]prop-2-enoylamino]ethyldisulfanyl]ethyl]prop-2-enamide
SMILESC=C(Cc1ccc(O)c(Br)c1)C(=O)NCCSSCCNC(=O)C(=C)Cc1ccc(O)c(Br)c1
InChIInChI=1S/C24H26Br2N2O4S2/c1-15(11-17-3-5-21(29)19(25)13-17)23(31)27-7-9-33-34-10-8-28-24(32)16(2)12-18-4-6-22(30)20(26)14-18/h3-6,13-14,29-30H,1-2,7-12H2,(H,27,31)(H,28,32)
InChIKeyLEXQRXBHJSANAY-UHFFFAOYSA-N
XLogP5.13
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.42
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Psammaplin A
CID 6400741
Psammaplin E
CID 11092030
Psammaplin D
CID 21581855
ethyl N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]carbamate
CID 11113600
3-Bromo dicyclotyrosine
CID 146020569
(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide
CID 51033009
Hdac-IN-73
CID 142589371
(2Z)-3-(3-bromo-4-hydroxy-phenyl)-N-[2-[2-[[(2Z)-3-(3-bromo-4-hydroxy-phenyl)-2-hydroxyimino-propanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyimino-propanamide
CID 6399893
Hemibastadinol 1
CID 10389466
Hemibastadin 1
CID 15338206
Hemibastadin 2
CID 15338207
Psammaplin B
CID 21726401

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-hydroxyphenyl)methyl]-N-[2-[2-[2-[(3-bromo-4-hydroxyphenyl)methyl]prop-2-enoylamino]ethyldisulfanyl]ethyl]prop-2-enamide?
The IUPAC name of 2-[(3-bromo-4-hydroxyphenyl)methyl]-N-[2-[2-[2-[(3-bromo-4-hydroxyphenyl)methyl]prop-2-enoylamino]ethyldisulfanyl]ethyl]prop-2-enamide (CID 70694593) is 2-[(3-bromo-4-hydroxyphenyl)methyl]-N-[2-[2-[2-[(3-bromo-4-hydroxyphenyl)methyl]prop-2-enoylamino]ethyldisulfanyl]ethyl]prop-2-enamide.
What is the SMILES notation for 2-[(3-bromo-4-hydroxyphenyl)methyl]-N-[2-[2-[2-[(3-bromo-4-hydroxyphenyl)methyl]prop-2-enoylamino]ethyldisulfanyl]ethyl]prop-2-enamide?
The canonical SMILES for 2-[(3-bromo-4-hydroxyphenyl)methyl]-N-[2-[2-[2-[(3-bromo-4-hydroxyphenyl)methyl]prop-2-enoylamino]ethyldisulfanyl]ethyl]prop-2-enamide is C=C(Cc1ccc(O)c(Br)c1)C(=O)NCCSSCCNC(=O)C(=C)Cc1ccc(O)c(Br)c1.
What is the InChIKey of 2-[(3-bromo-4-hydroxyphenyl)methyl]-N-[2-[2-[2-[(3-bromo-4-hydroxyphenyl)methyl]prop-2-enoylamino]ethyldisulfanyl]ethyl]prop-2-enamide?
The InChIKey is LEXQRXBHJSANAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Br2N2O4S2/c1-15(11-17-3-5-21(29)19(25)13-17)23(31)27-7-9-33-34-10-8-28-24(32)16(2)12-18-4-6-22(30)20(26)14-18/h3-6,13-14,29-30H,1-2,7-12H2,(H,27,31)(H,28,32).
What are the key properties of 2-[(3-bromo-4-hydroxyphenyl)methyl]-N-[2-[2-[2-[(3-bromo-4-hydroxyphenyl)methyl]prop-2-enoylamino]ethyldisulfanyl]ethyl]prop-2-enamide?
2-[(3-bromo-4-hydroxyphenyl)methyl]-N-[2-[2-[2-[(3-bromo-4-hydroxyphenyl)methyl]prop-2-enoylamino]ethyldisulfanyl]ethyl]prop-2-enamide has a molecular weight of 630.42 g/mol, XLogP of 5.13, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-hydroxyphenyl)methyl]-N-[2-[2-[2-[(3-bromo-4-hydroxyphenyl)methyl]prop-2-enoylamino]ethyldisulfanyl]ethyl]prop-2-enamide is sourced from PubChem (CID 70694593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).