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108682-58-2 molecular structure
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1-[2-(2-{2-[2-(2-aminoacetamido)-5-carbamimidamidopentanamido]acetamido}-3-carboxypropanamido)-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid

ChemBase ID: 103861
Molecular Formular: C23H39N9O10
Molecular Mass: 601.61006
Monoisotopic Mass: 601.28198849
SMILES and InChIs

SMILES:
CC(O)C(NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)CN)C(=O)N1CCCC1C(=O)O
Canonical SMILES:
NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)O)C(O)C)CC(=O)O)CCCNC(=N)N
InChI:
InChI=1S/C23H39N9O10/c1-11(33)18(21(40)32-7-3-5-14(32)22(41)42)31-20(39)13(8-17(36)37)30-16(35)10-28-19(38)12(29-15(34)9-24)4-2-6-27-23(25)26/h11-14,18,33H,2-10,24H2,1H3,(H,28,38)(H,29,34)(H,30,35)(H,31,39)(H,36,37)(H,41,42)(H4,25,26,27)
InChIKey:
UMZVBZDHGKJFGQ-UHFFFAOYSA-N

Cite this record

CBID:103861 http://www.chembase.cn/molecule-103861.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[2-(2-{2-[2-(2-aminoacetamido)-5-carbamimidamidopentanamido]acetamido}-3-carboxypropanamido)-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
IUPAC Traditional name
1-[2-(2-{2-[2-(2-aminoacetamido)-5-carbamimidamidopentanamido]acetamido}-3-carboxypropanamido)-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
Synonyms
Gly-Arg-Gly-Asp-Thr-Pro
GRGDTP
GLY-ARG-GLY-ASP-THR-PRO
CAS Number
108682-58-2
MDL Number
MFCD00076465
PubChem SID
24895222
162092467
PubChem CID
4644096

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4644096 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds 17  Lipinski's Rule of Five false 
Acid pKa 3.1175885  H Acceptors 14 
H Donor 11  LogD (pH = 5.5) -10.217592 
LogD (pH = 7.4) -10.344159  Log P -10.217766 
Molar Refractivity 151.1093 cm3 Polarizability 55.077145 Å3
Polar Surface Area 319.46 Å2

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Storage Condition
-20°C 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 ... COL1A1(1277), COL1A2(1278), FN1(2335), VTN(7448)mouse ... COL1A1(12842), COL1A2(12843), FN1(14268), VTN(22370)rat ... COL1A1(29393), COL1A2(84352), FN1(25661), VTN(29169) expand Show data source
Purity
≥97% (HPLC) expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02153108 external link
Inhibits the cell attachment of fibronectin, vitronectin and collagen Type I.
Sigma Aldrich - G5646 external link
Amino Acid Sequence
Gly-Arg-Gly-Asp-Thr-Pro
Biochem/physiol Actions
Inhibits cell attachment of fibronectin, vitronectin, and Type I collagen.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Dedhar, S., et al., J. Cell. Biol., 104: 585, (1987).
  • • Gehisen, K.R., et al., J. Cell. Biol., 106: 925, 1988).
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PATENTS

PATENTS

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INTERNET

INTERNET

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