chempirical

Antide

C82H108ClN17O14CAS 112568-12-41591.32 g/mol

Open in Covalent MOL file
ONH2HNONONHNHONHONHONNHONHONHNOHONHONHNOClNHONHO
AlcoholAmideAryl halideSecondary amine

Properties

Molecular formula
C82H108ClN17O14
Molar mass
1591.32 g/mol
Exact mass
1589.7950 Da
logP
2.99Crippen estimate
Polar surface area
454.4 Ų
H-bond donors / acceptors
14 / 18
Rotatable bonds
46
Stereocentres
R, S, S, S, R, S, S, R, R, Rin SMILES atom order

Hazards

Danger
Health Hazard (GHS08)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P280, P318, P405, P501

Identifiers

CAS number
112568-12-4
SMILES
C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCCNC(=O)C2=CN=CC=C2)NC(=O)[C@H](CCCCNC(=O)C3=CN=CC=C3)NC(=O)[C@H](CO)NC(=O)[C@@H](CC4=CN=CC=C4)NC(=O)[C@@H](CC5=CC=C(C=C5)Cl)NC(=O)[C@@H](CC6=CC7=CC=CC=C7C=C6)NC(=O)C
InChIKey
QRYFGTULTGLGHU-NBERXCRTSA-N
InChI
InChI=1S/C82H108ClN17O14/c1-50(2)41-65(76(108)95-64(26-11-12-37-88-51(3)4)82(114)100-40-18-27-70(100)81(113)91-52(5)71(84)103)96-75(107)63(25-10-14-39-90-73(105)60-23-17-36-87-48-60)93-74(106)62(24-9-13-38-89-72(104)59-22-16-35-86-47-59)94-80(112)69(49-101)99-79(111)68(45-56-19-15-34-85-46-56)98-78(110)67(43-54-29-32-61(83)33-30-54)97-77(109)66(92-53(6)102)44-55-28-31-57-20-7-8-21-58(57)42-55/h7-8,15-17,19-23,28-36,42,46-48,50-52,62-70,88,101H,9-14,18,24-27,37-41,43-45,49H2,1-6H3,(H2,84,103)(H,89,104)(H,90,105)(H,91,113)(H,92,102)(H,93,106)(H,94,112)(H,95,108)(H,96,107)(H,97,109)(H,98,110)(H,99,111)/t52-,62+,63-,64+,65+,66-,67-,68-,69+,70+/m1/s1

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Names and synonyms

1 names
  • Iturelix

Work with Antide

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

Similar compounds

Abarelix183552-38-780 % similar Degarelix214766-78-675 % similar Ganirelix acetate123246-29-773 % similar Nafarelin76932-56-443 % similar Eledoisin69-25-041 % similar Dermorphin77614-16-539 % similar Leuprolide acetate74381-53-638 % similar Alpha-msh581-05-538 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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