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Cilengitide free base

CAT: 0498-bs-7059C-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0498-bs-7059C-01Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
188968-51-6
Conjugation
Unconjugated
Purity
98
Buffer
Powder
Solubility
Soluble in DMSO
Smiles
CC(C)[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CC2C=CC=CC=2)C(=O)N1C
Molecular Formula
C27 H40 N8 O7
Molecular Weight
588.66
InChI
InChI=1S/C27H40N8O7/c1-15 (2) 22-25 (41) 33-17 (10-7-11-30-27 (28) 29) 23 (39) 31-14-20 (36) 32-18 (13-21 (37) 38) 24 (40) 34-19 (26 (42) 35 (22) 3) 12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3, (H,31,39) (H,32,36) (H,33,41) (H,34,40) (H,37,38) (H4,28,29,30) /t17-,18-,19+,22-/m0/s1
Storage Conditions
Store in dry, dark place at -20C for 1 year.
Shelf Life
1 year
Appearance
Solid Power.

Chemical Information

Cilengitide

Cilengitide is an oligopeptide.

CAS Number188968-51-6
PubChem CID176873
IUPAC Name2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
Molecular FormulaC27H40N8O7
Molecular Weight588.7
XLogP-1
Topological Polar Surface Area238
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count42
Formal Charge0
Complexity1020
SMILES
CC(C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N1C)CC2=CC=CC=C2)CC(=O)O)CCCN=C(N)N
InChI
InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18-,19+,22-/m0/s1
InChIKey
AMLYAMJWYAIXIA-VWNVYAMZSA-N
Chemical Structure
2D Structure
2D structure of Cilengitide
CAS: 188968-51-6
CID: 176873
Formula: C27H40N8O7
MW: 588.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight588.7
XLogP3-1
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass588.30199564
Monoisotopic Mass588.30199564
Topological Polar Surface Area238 Ų
Heavy Atom Count42
Formal Charge0
Complexity1020
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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