Home > Compound List > Compound details
97559-35-8 molecular structure
click picture or here to close

3-amino-3-({1-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-phenylethyl)carbamoyl]-2-hydroxyethyl}carbamoyl)propanoic acid

ChemBase ID: 132790
Molecular Formular: C34H54N8O10S
Molecular Mass: 766.90516
Monoisotopic Mass: 766.36836097
SMILES and InChIs

SMILES:
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(CC(=O)O)N
Canonical SMILES:
CSCCC(C(=O)N)NC(=O)C(NC(=O)CNC(=O)C(C(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(CC(=O)O)N)CO)CC(C)C
InChI:
InChI=1S/C34H54N8O10S/c1-18(2)13-23(31(49)39-22(29(36)47)11-12-53-5)38-26(44)16-37-34(52)28(19(3)4)42-32(50)24(14-20-9-7-6-8-10-20)40-33(51)25(17-43)41-30(48)21(35)15-27(45)46/h6-10,18-19,21-25,28,43H,11-17,35H2,1-5H3,(H2,36,47)(H,37,52)(H,38,44)(H,39,49)(H,40,51)(H,41,48)(H,42,50)(H,45,46)
InChIKey:
YLVSTHFZZCHRCL-UHFFFAOYSA-N

Cite this record

CBID:132790 http://www.chembase.cn/molecule-132790.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-3-({1-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-phenylethyl)carbamoyl]-2-hydroxyethyl}carbamoyl)propanoic acid
IUPAC Traditional name
3-amino-3-({1-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-phenylethyl)carbamoyl]-2-hydroxyethyl}carbamoyl)propanoic acid
Synonyms
α-Neurokinin Fragment 4-10
CAS Number
97559-35-8
MDL Number
MFCD00133066
PubChem SID
24897722
162227067
PubChem CID
4056972

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
N5141 external link Add to cart Please log in.
Data Source Data ID
PubChem 4056972 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.37129  H Acceptors 11 
H Donor 10  LogD (pH = 5.5) -4.6766486 
LogD (pH = 7.4) -4.73028  Log P -4.6764894 
Molar Refractivity 193.566 cm3 Polarizability 76.29283 Å3
Polar Surface Area 301.24 Å2 Rotatable Bonds 24 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product 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
Gene Information
human ... TAC1(6863) expand Show data source
Purity
≥97% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - N5141 external link
Amino Acid Sequence
Asp-Ser-Phe-Val-Gly-Leu-Met-NH2
Biochem/physiol Actions
NK-2 tachykinin receptor agonist.

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