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(2R,3R)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide

HCID 5281114
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Basic information

CAS
10502-21-3
Standard SMILES
COc1cc(/C=C/C(=O)NCCCCN=C(N)N)cc2c1O[C@@H](c1ccc(O)cc1)[C@@H]2C(=O)NCCCCN=C(N)N
InChIKey
LRLXAXGCQUOKIO-ATYLQFJESA-N
Molecular formula
C29H40N8O5
Average molar mass
580.7 g/mol
Monoisotopic mass
580.31216641

Names & identifiers

Preferred name
(2R,3R)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide
IUPAC
(2R,3R)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide

Names & synonyms

AC1NQY1K(2R,3R)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamideDTXSID60415070(2R,3R)-N-{4-[(Diaminomethylidene)amino]butyl}-5-[(1E)-3-({4-[(diaminomethylidene)amino]butyl}amino)-3-oxoprop-1-en-1-yl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide

Database identifiers

CAS
10502-21-3
PubChem CID
5281114
DTXSID
DTXSID60415070
Nikkaji
J238.568F

Properties

Computed structural properties

XLogP
0.1
Topological polar surface area
226 Ų
Hydrogen bond donors
7
Hydrogen bond acceptors
7
Rotatable bonds
15
Heavy atoms
42
Formal charge
0
Complexity
944

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