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100157-28-6 molecular structure
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2-acetamido-N-{2-hydroxy-1-[hydroxy(3-{5-[3-(N-hydroxyformamido)propyl]-3,6-dioxopiperazin-2-yl}propyl)carbamoyl]ethyl}-5-(N-hydroxyformamido)pentanamide

ChemBase ID: 130921
Molecular Formular: C22H37N7O11
Molecular Mass: 575.56948
Monoisotopic Mass: 575.25510504
SMILES and InChIs

SMILES:
CC(=O)NC(CCCN(C=O)O)C(=O)NC(CO)C(=O)N(CCCC1C(=O)NC(C(=O)N1)CCCN(C=O)O)O
Canonical SMILES:
O=CN(CCCC(C(=O)NC(C(=O)N(CCCC1NC(=O)C(NC1=O)CCCN(C=O)O)O)CO)NC(=O)C)O
InChI:
InChI=1S/C22H37N7O11/c1-14(33)23-15(5-2-8-27(38)12-31)19(34)26-18(11-30)22(37)29(40)10-4-7-17-21(36)24-16(20(35)25-17)6-3-9-28(39)13-32/h12-13,15-18,30,38-40H,2-11H2,1H3,(H,23,33)(H,24,36)(H,25,35)(H,26,34)
InChIKey:
IQMHGRIOYXVPSE-UHFFFAOYSA-N

Cite this record

CBID:130921 http://www.chembase.cn/molecule-130921.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-acetamido-N-{2-hydroxy-1-[hydroxy(3-{5-[3-(N-hydroxyformamido)propyl]-3,6-dioxopiperazin-2-yl}propyl)carbamoyl]ethyl}-5-(N-hydroxyformamido)pentanamide
IUPAC Traditional name
2-acetamido-N-{2-hydroxy-1-[hydroxy(3-{5-[3-(N-hydroxyformamido)propyl]-3,6-dioxopiperazin-2-yl}propyl)carbamoyl]ethyl}-5-(N-hydroxyformamido)pentanamide
Synonyms
Foroxymithine microbial
CAS Number
100157-28-6
MDL Number
MFCD00079293
PubChem SID
162225199
24894878
PubChem CID
3412

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 3412 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.929003  H Acceptors 11 
H Donor LogD (pH = 5.5) -5.5744057 
LogD (pH = 7.4) -5.6942916  Log P -5.572797 
Molar Refractivity 133.5111 cm3 Polarizability 52.007607 Å3
Polar Surface Area 258.25 Å2 Rotatable Bonds 17 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
RTECS
VT8000000 expand Show data source
German water hazard class
3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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