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108321-44-4 molecular structure
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2-amino-N-(1-{[1-({4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl}carbamoyl)-2-hydroxypropyl]carbamoyl}-2-hydroxyethyl)-4-methylpentanamide

ChemBase ID: 133896
Molecular Formular: C25H41N9O8
Molecular Mass: 595.64854
Monoisotopic Mass: 595.30780932
SMILES and InChIs

SMILES:
CC(C)CC(C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)Nc1ccc(cc1)[N+](=O)[O-])N
Canonical SMILES:
OCC(C(=O)NC(C(=O)NC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])CCCNC(=N)N)C(O)C)NC(=O)C(CC(C)C)N
InChI:
InChI=1S/C25H41N9O8/c1-13(2)11-17(26)21(37)32-19(12-35)23(39)33-20(14(3)36)24(40)31-18(5-4-10-29-25(27)28)22(38)30-15-6-8-16(9-7-15)34(41)42/h6-9,13-14,17-20,35-36H,4-5,10-12,26H2,1-3H3,(H,30,38)(H,31,40)(H,32,37)(H,33,39)(H4,27,28,29)
InChIKey:
QTQDIOGTLZJSHD-UHFFFAOYSA-N

Cite this record

CBID:133896 http://www.chembase.cn/molecule-133896.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-N-(1-{[1-({4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl}carbamoyl)-2-hydroxypropyl]carbamoyl}-2-hydroxyethyl)-4-methylpentanamide
IUPAC Traditional name
2-amino-N-(1-{[1-({4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl}carbamoyl)-2-hydroxypropyl]carbamoyl}-2-hydroxyethyl)-4-methylpentanamide
Synonyms
D-Leu-Ser-Thr-Arg p-nitroanilide
CAS Number
108321-44-4
MDL Number
MFCD00133225
PubChem SID
24896281
162228173
PubChem CID
4168335

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 4168335 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.2975445  H Acceptors 12 
H Donor 10  LogD (pH = 5.5) -7.050246 
LogD (pH = 7.4) -5.357031  Log P -2.820319 
Molar Refractivity 162.5971 cm3 Polarizability 58.002316 Å3
Polar Surface Area 290.6 Å2 Rotatable Bonds 17 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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