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2-[[1-[[3-[[2-Amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid

HCID 196702
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Basic information

CAS
114797-05-6
Standard SMILES
CSCCC(NC(=O)NC(Cc1cccc(O)c1)C(=O)O)C(=O)NC(C(=O)NC=C1CC(O)C(N2CCC(=O)NC2=O)O1)C(C)N(C)C(=O)C(N)Cc1cccc(O)c1
InChIKey
DXBJHRPKFQGVGZ-UHFFFAOYSA-N
Molecular formula
C38H50N8O12S
Average molar mass
842.9 g/mol
Monoisotopic mass
842.32689023

Names & identifiers

Preferred name
2-[[1-[[3-[[2-Amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid
IUPAC
2-[[1-[[3-[[2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid
English name
MureidomycinB
Molecular formula
C38H50N8O12S
Molecular weight
842.92

Names & synonyms

orb3024840DTXSID1013809812-[[1-[[3-[[2-Amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acidMureidomycinCMureidomycinBUridine, 5'-[[N-[[[1-carboxy-2-(3-hydroxyphenyl)ethyl]amino]carbonyl]methionyl-N3-(3-hydroxyphenylalanyl)-(2R)-2-amino-3-(methylamino)butanoyl]amino]-4',5'-didehydro-3',5'-dideoxy-5,6-dihydro- (9CI)

Database identifiers

CAS
114797-05-6
PubChem CID
196702
DTXSID
DTXSID101380981

Properties

Computed structural properties

XLogP
-2.7
Topological polar surface area
328 Ų
Hydrogen bond donors
10
Hydrogen bond acceptors
14
Rotatable bonds
18
Heavy atoms
59
Formal charge
0
Complexity
1,550

Physicochemical properties

Density
1.449 · 1.449±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka
3.828 · 3.828±0.10(predicted)

Chemistry & industry

Suppliers2 total

BOC Sciences16314854226; +8616314854226 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]

Related reactions

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Compound notes

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