Cyclo(Arg-Gly-Asp-D-Phe-Val) | SBID = 1542 | Compound |
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | 247.0 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | -1.2 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 8.0 | ||
| Number of H-Bond Acceptors: | 8.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 4.0 | ||
| 3D Volume/Å3: | 432.4 | ||
| Sum Formula: | C26H38N8O7 | ||
| M / g/mol: | 574.6 | ||
| Complexity: | 992.0 | ||
| Number of Conformers: | 10.0 |
Identifiers
- Tags:
- Name: Cyclo(Arg-Gly-Asp-D-Phe-Val)
- Preferred Abbreviation: cRGDfV
- IUPAC Name: 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
- CAS:
- CID: 9851104
- InChiKey: YYQUWEHEBOMRPH-NYUBLWNDSA-N
- InChi: InChI=1S/C26H38N8O7/c1-14(2)21-25(41)32-16(9-6-10-29-26(27)28)22(38)30-13-19(35)31-18(12-20(36)37)23(39)33-17(24(40)34-21)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-18,21H,6,9-13H2,1-2H3,(H,30,38)(H,31,35)(H,32,41)(H,33,39)(H,34,40)(H,36,37)(H4,27,28,29)/t16-,17+,18-,21-/m0/s1
- CanoSmiles: CC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CC(=O)O)CCCN=C(N)N
- IsoSmiles: CC(C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC2=CC=CC=C2)CC(=O)O)CCCN=C(N)N
