Vapreotide

C57H70N12O9S2CAS 103222-11-31131.38 g/mol

Open in Covalent MOL file
ONHSSONHONHOHNONHH2NNHOHNHONH2ONHNHOH2N
AmideDisulfideLactamPhenolPrimary amine

Properties

Molecular formula
C57H70N12O9S2
Molar mass
1131.38 g/mol
Exact mass
1130.4830 Da
logP
2.01Crippen estimate
Polar surface area
350.6 Ų
H-bond donors / acceptors
13 / 13
Rotatable bonds
18
Stereocentres
S, R, R, S, R, S, R, Sin 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
103222-11-3
SMILES
CC(C)[C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=CC=C5)N)C(=O)N[C@@H](CC6=CNC7=CC=CC=C76)C(=O)N
InChIKey
SWXOGPJRIDTIRL-DOUNNPEJSA-N
InChI
InChI=1S/C57H70N12O9S2/c1-32(2)49-57(78)68-48(55(76)64-44(50(60)71)26-35-28-61-41-16-8-6-14-38(35)41)31-80-79-30-47(67-51(72)40(59)24-33-12-4-3-5-13-33)56(77)65-45(25-34-19-21-37(70)22-20-34)53(74)66-46(27-36-29-62-42-17-9-7-15-39(36)42)54(75)63-43(52(73)69-49)18-10-11-23-58/h3-9,12-17,19-22,28-29,32,40,43-49,61-62,70H,10-11,18,23-27,30-31,58-59H2,1-2H3,(H2,60,71)(H,63,75)(H,64,76)(H,65,77)(H,66,74)(H,67,72)(H,68,78)(H,69,73)/t40-,43+,44+,45+,46-,47+,48+,49+/m1/s1

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Type any one amount. The others follow from the molar mass.

Work with Vapreotide

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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