Cilengitide

C27H40N8O7CAS 188968-51-6588.67 g/mol

Open in Covalent MOL file
OHNONHONHONHONOOHNNH2H2N
AmideCarboxylic acidGuanidineLactam

Properties

Molecular formula
C27H40N8O7
Molar mass
588.67 g/mol
Exact mass
588.3020 Da
logP
-2.18Crippen estimate
Polar surface area
238.4 Ų
H-bond donors / acceptors
7 / 7
Rotatable bonds
9
Stereocentres
S, S, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
188968-51-6
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
InChIKey
AMLYAMJWYAIXIA-VWNVYAMZSA-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

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Work with Cilengitide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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