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102029-97-0 molecular structure
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1-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido}-3-(4-chlorophenyl)propanoyl)pyrrolidine-2-carboxamide

ChemBase ID: 131911
Molecular Formular: C26H32ClN5O5
Molecular Mass: 530.01578
Monoisotopic Mass: 529.20919683
SMILES and InChIs

SMILES:
CC(C(=O)NC(Cc1ccc(cc1)Cl)C(=O)N1CCCC1C(=O)N)NC(=O)C(Cc1ccc(cc1)O)N
Canonical SMILES:
Oc1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)N)Cc1ccc(cc1)Cl)C)N
InChI:
InChI=1S/C26H32ClN5O5/c1-15(30-25(36)20(28)13-16-6-10-19(33)11-7-16)24(35)31-21(14-17-4-8-18(27)9-5-17)26(37)32-12-2-3-22(32)23(29)34/h4-11,15,20-22,33H,2-3,12-14,28H2,1H3,(H2,29,34)(H,30,36)(H,31,35)
InChIKey:
VLYCMDUDHSCSLX-UHFFFAOYSA-N

Cite this record

CBID:131911 http://www.chembase.cn/molecule-131911.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido}-3-(4-chlorophenyl)propanoyl)pyrrolidine-2-carboxamide
IUPAC Traditional name
1-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido}-3-(4-chlorophenyl)propanoyl)pyrrolidine-2-carboxamide
Synonyms
[D-Ala2, p-Cl-Phe3]-β-Casomorphin fragment 1-4 Amide
CAS Number
102029-97-0
MDL Number
MFCD00076330
PubChem SID
162226188
PubChem CID
4613270

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
C2408 external link Add to cart Please log in.
Data Source Data ID
PubChem 4613270 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.508279  H Acceptors
H Donor LogD (pH = 5.5) -1.2816716 
LogD (pH = 7.4) 0.38911837  Log P 0.74997085 
Molar Refractivity 137.9245 cm3 Polarizability 53.871124 Å3
Polar Surface Area 167.85 Å2 Rotatable Bonds 10 
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

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C2408 external link
Amino Acid Sequence
Tyr-D-Ala-Phe(4-Cl)-Pro-NH2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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