Home > Compound List > Compound details
113866-20-9 molecular structure
click picture or here to close

tert-butyl N-(1-{[1-({4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl}carbamoyl)ethyl]carbamoyl}-3-carbamoylpropyl)carbamate

ChemBase ID: 155452
Molecular Formular: C29H42N8O8
Molecular Mass: 630.69258
Monoisotopic Mass: 630.31256034
SMILES and InChIs

SMILES:
Cc1cc(=O)oc2c1ccc(c2)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)OC(C)(C)C
Canonical SMILES:
NC(=N)NCCCC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)CCC(=O)N)C
InChI:
InChI=1S/C29H42N8O8/c1-15-13-23(39)44-21-14-17(8-9-18(15)21)35-26(42)19(7-6-12-33-27(31)32)36-24(40)16(2)34-25(41)20(10-11-22(30)38)37-28(43)45-29(3,4)5/h8-9,13-14,16,19-20H,6-7,10-12H2,1-5H3,(H2,30,38)(H,34,41)(H,35,42)(H,36,40)(H,37,43)(H4,31,32,33)
InChIKey:
LQSLBVXESNRILG-UHFFFAOYSA-N

Cite this record

CBID:155452 http://www.chembase.cn/molecule-155452.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(1-{[1-({4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl}carbamoyl)ethyl]carbamoyl}-3-carbamoylpropyl)carbamate
IUPAC Traditional name
tert-butyl N-(1-{[1-({4-carbamimidamido-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butyl}carbamoyl)ethyl]carbamoyl}-3-carbamoylpropyl)carbamate
Synonyms
Boc-Gln-Ala-Arg-7-amido-4-methylcoumarin hydrochloride
CAS Number
113866-20-9
MDL Number
MFCD00080216
PubChem SID
162249590
24891756
PubChem CID
4639582

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
B4153 external link Add to cart Please log in.
Data Source Data ID
PubChem 4639582 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.073893  H Acceptors
H Donor LogD (pH = 5.5) -3.1015635 
LogD (pH = 7.4) -3.0960567  Log P -1.1545632 
Molar Refractivity 174.0534 cm3 Polarizability 62.43761 Å3
Polar Surface Area 256.92 Å2 Rotatable Bonds 16 
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)
C29H42N8O8 · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B4153 external link
Substrates
Substrate for trypsin

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle