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73554-84-4 molecular structure
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tert-butyl N-(1-{[1-({5-amino-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]pentyl}carbamoyl)-3-methylbutyl]carbamoyl}-2-methylpropyl)carbamate

ChemBase ID: 103074
Molecular Formular: C32H49N5O7
Molecular Mass: 615.76076
Monoisotopic Mass: 615.36319893
SMILES and InChIs

SMILES:
CC(C)CC(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(=O)NC(CCCCN)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
Canonical SMILES:
NCCCCC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)C(NC(=O)C(C(C)C)NC(=O)OC(C)(C)C)CC(C)C
InChI:
InChI=1S/C32H49N5O7/c1-18(2)15-24(36-30(41)27(19(3)4)37-31(42)44-32(6,7)8)29(40)35-23(11-9-10-14-33)28(39)34-21-12-13-22-20(5)16-26(38)43-25(22)17-21/h12-13,16-19,23-24,27H,9-11,14-15,33H2,1-8H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)
InChIKey:
KVLPXRKIIFWZLM-UHFFFAOYSA-N

Cite this record

CBID:103074 http://www.chembase.cn/molecule-103074.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(1-{[1-({5-amino-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]pentyl}carbamoyl)-3-methylbutyl]carbamoyl}-2-methylpropyl)carbamate
IUPAC Traditional name
tert-butyl N-(1-{[1-({5-amino-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pentyl}carbamoyl)-3-methylbutyl]carbamoyl}-2-methylpropyl)carbamate
Synonyms
Boc-Val-Leu-Lys-7-amido-4-methylcoumarin
Boc-Val-Leu-Lys-AMC salt
N-α-t-BOC-L-VAL-L-LEU-L-LYS-4-METHYLCOUMARYL-7-AMIDE
CAS Number
73554-84-4
EC Number
277-536-9
MDL Number
MFCD00038453
PubChem SID
24891561
162089811
PubChem CID
3538606

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3538606 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds 16  Lipinski's Rule of Five false 
Acid pKa 11.972804  H Acceptors
H Donor LogD (pH = 5.5) 0.36990196 
LogD (pH = 7.4) 0.7904598  Log P 3.393863 
Molar Refractivity 167.9964 cm3 Polarizability 65.139984 Å3
Polar Surface Area 177.95 Å2

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C, Protect from light expand Show data source
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
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02150509 external link
Fluorogenic substrate for plasmin

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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