chempirical

Plecanatide

C65H104N18O26S4CAS 467426-54-61681.89 g/mol

Open in Covalent MOL file
ONHSSONHONHONHSSNHONHONHOHOONHOOHONHONHONHONHONH2OHOHNOOOHHNOOOHHNOOH2NH2N
AlcoholAmideCarboxylic acidDisulfideLactamPrimary amine

Properties

Molecular formula
C65H104N18O26S4
Molar mass
1681.89 g/mol
Exact mass
1680.6252 Da
Water solubility
soluble
logP
-8.15Crippen estimate
Polar surface area
718.1 Ų
H-bond donors / acceptors
23 / 27
Rotatable bonds
28
Stereocentres
S, R, R, S, S, R, R, S, R, S, S, S, S, S, S, Sin SMILES atom order

Hazards

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

Identifiers

CAS number
467426-54-6
SMILES
C[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)CNC(=O)[C@@H](NC2=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CC(=O)N)C(C)C)CC(C)C)CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N)N
InChIKey
NSPHQWLKCGGCQR-DLJDZFDSSA-N
InChI
InChI=1S/C65H104N18O26S4/c1-25(2)15-34-55(98)80-41-24-113-110-21-38(58(101)77-37(65(108)109)16-26(3)4)71-44(87)20-69-62(105)50(30(10)84)83-61(104)40(78-51(94)29(9)70-63(106)48(27(5)6)81-57(100)35(18-43(68)86)76-64(107)49(28(7)8)82-60(41)103)23-112-111-22-39(59(102)73-32(53(96)75-34)11-13-45(88)89)79-54(97)33(12-14-46(90)91)72-56(99)36(19-47(92)93)74-52(95)31(66)17-42(67)85/h25-41,48-50,84H,11-24,66H2,1-10H3,(H2,67,85)(H2,68,86)(H,69,105)(H,70,106)(H,71,87)(H,72,99)(H,73,102)(H,74,95)(H,75,96)(H,76,107)(H,77,101)(H,78,94)(H,79,97)(H,80,98)(H,81,100)(H,82,103)(H,83,104)(H,88,89)(H,90,91)(H,92,93)(H,108,109)/t29-,30+,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,48-,49-,50-/m0/s1

Weigh it out

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

Work with Plecanatide

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. All similar compounds

Elsewhere

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