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141136-83-6 molecular structure
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(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-phenylpropanamido]-4-methylpentanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-3-carbamoylpropanoic acid

ChemBase ID: 153755
Molecular Formular: C34H56N10O9
Molecular Mass: 748.87004
Monoisotopic Mass: 748.42317342
SMILES and InChIs

SMILES:
CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)N
Canonical SMILES:
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)N)CCCNC(=N)N)CC(C)C)CC(C)C)Cc1ccccc1)N
InChI:
InChI=1S/C34H56N10O9/c1-18(2)13-23(30(49)40-22(11-8-12-39-34(37)38)29(48)44-26(33(52)53)16-27(36)46)42-31(50)24(14-19(3)4)43-32(51)25(41-28(47)21(35)17-45)15-20-9-6-5-7-10-20/h5-7,9-10,18-19,21-26,45H,8,11-17,35H2,1-4H3,(H2,36,46)(H,40,49)(H,41,47)(H,42,50)(H,43,51)(H,44,48)(H,52,53)(H4,37,38,39)/t21-,22-,23-,24-,25-,26-/m0/s1
InChIKey:
HAGOWCONESKMDW-FRSCJGFNSA-N

Cite this record

CBID:153755 http://www.chembase.cn/molecule-153755.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-phenylpropanamido]-4-methylpentanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-3-carbamoylpropanoic acid
IUPAC Traditional name
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-phenylpropanamido]-4-methylpentanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-3-carbamoylpropanoic acid
Synonyms
TRAP-6
Thrombin Receptor Activator Peptide 6
CAS Number
141136-83-6
MDL Number
MFCD00238172
PubChem SID
162247894
PubChem CID
9831933

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
T1573 external link Add to cart Please log in.
Data Source Data ID
PubChem 9831933 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.307217  H Acceptors 13 
H Donor 12  LogD (pH = 5.5) -6.159405 
LogD (pH = 7.4) -4.528653  Log P -4.1591535 
Molar Refractivity 201.7776 cm3 Polarizability 75.007866 Å3
Polar Surface Area 334.04 Å2 Rotatable Bonds 24 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
0.1% TFA: soluble 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
Gene Information
human ... F2R(2149) expand Show data source
Purity
>95% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C34H56N10O9 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - T1573 external link
Amino Acid Sequence
Ser-Phe-Leu-Leu-Arg-Asn
Biochem/physiol Actions
Hexapeptide fragment of the thrombin receptor (residues 42-47). Shown to activate the thrombin receptor and cause platelet aggregation (EC50 = 0.8 μM).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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