Etelcalcetide

C38H73N21O10S2CAS 1262780-97-11048.26 g/mol

Open in Covalent MOL file
ONHNNH2H2NONH2NHONH2NNH2NHONNH2H2NNHONH2NNH2NHONHOSSOOHNH2NHO
AmideCarboxylic acidDisulfideGuanidinePrimary amine

Properties

Molecular formula
C38H73N21O10S2
Molar mass
1048.26 g/mol
Exact mass
1047.5291 Da
logP
-8.07Crippen estimate
Polar surface area
567.7 Ų
H-bond donors / acceptors
18 / 16
Rotatable bonds
36
Stereocentres
R, R, R, R, R, R, 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
1262780-97-1
SMILES
C[C@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)[C@@H](CSSC[C@@H](C(=O)O)N)NC(=O)C
InChIKey
ANIAZGVDEUQPRI-ZJQCGQFWSA-N
InChI
InChI=1S/C38H73N21O10S2/c1-18(28(62)56-22(27(40)61)8-4-12-49-35(41)42)53-30(64)23(9-5-13-50-36(43)44)58-32(66)25(11-7-15-52-38(47)48)59-31(65)24(10-6-14-51-37(45)46)57-29(63)19(2)54-33(67)26(55-20(3)60)17-71-70-16-21(39)34(68)69/h18-19,21-26H,4-17,39H2,1-3H3,(H2,40,61)(H,53,64)(H,54,67)(H,55,60)(H,56,62)(H,57,63)(H,58,66)(H,59,65)(H,68,69)(H4,41,42,49)(H4,43,44,50)(H4,45,46,51)(H4,47,48,52)/t18-,19-,21+,22-,23-,24-,25-,26-/m1/s1

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Work with Etelcalcetide

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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