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133448-22-3 molecular structure
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benzyl 4-{[(tert-butoxy)carbonyl]amino}-4-{[({4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl}carbamoyl)methyl]carbamoyl}butanoate hydrochloride

ChemBase ID: 153358
Molecular Formular: C35H46ClN7O9
Molecular Mass: 744.23424
Monoisotopic Mass: 743.30455377
SMILES and InChIs

SMILES:
Cc1cc(=O)oc2c1ccc(c2)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C.Cl
Canonical SMILES:
O=C(NC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCCNC(=N)N)CNC(=O)C(NC(=O)OC(C)(C)C)CCC(=O)OCc1ccccc1.Cl
InChI:
InChI=1S/C35H45N7O9.ClH/c1-21-17-30(45)50-27-18-23(12-13-24(21)27)40-32(47)25(11-8-16-38-33(36)37)41-28(43)19-39-31(46)26(42-34(48)51-35(2,3)4)14-15-29(44)49-20-22-9-6-5-7-10-22;/h5-7,9-10,12-13,17-18,25-26H,8,11,14-16,19-20H2,1-4H3,(H,39,46)(H,40,47)(H,41,43)(H,42,48)(H4,36,37,38);1H
InChIKey:
GWPBOFRTQMAFMY-UHFFFAOYSA-N

Cite this record

CBID:153358 http://www.chembase.cn/molecule-153358.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl 4-{[(tert-butoxy)carbonyl]amino}-4-{[({4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl}carbamoyl)methyl]carbamoyl}butanoate hydrochloride
IUPAC Traditional name
benzyl 4-[(tert-butoxycarbonyl)amino]-4-{[({4-carbamimidamido-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butyl}carbamoyl)methyl]carbamoyl}butanoate hydrochloride
Synonyms
Boc-γ-benzyl-Glu-Gly-Arg-7-amido-4-methylcoumarin hydrochloride
CAS Number
133448-22-3
MDL Number
MFCD00133631
PubChem SID
24891805
162247497
PubChem CID
16219031

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 16219031 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.55002  H Acceptors
H Donor LogD (pH = 5.5) -0.9930175 
LogD (pH = 7.4) -0.98748904  Log P 0.96180123 
Molar Refractivity 197.119 cm3 Polarizability 71.52664 Å3
Polar Surface Area 240.13 Å2 Rotatable Bonds 19 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
~95% expand Show data source
Empirical Formula (Hill Notation)
C35H45N7O9 · HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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