chempirical

Lypressin

C46H65N13O12S2CAS 50-57-71056.22 g/mol

Open in Covalent MOL file
NOSSONHONHONHONHONHOH2NONH2HONH2ONHH2NONHONH2
AmideDisulfideLactamPhenolPrimary amine

Properties

Molecular formula
C46H65N13O12S2
Molar mass
1056.22 g/mol
Exact mass
1055.4317 Da
logP
-4.33Crippen estimate
Polar surface area
425.5 Ų
H-bond donors / acceptors
13 / 16
Rotatable bonds
19
Stereocentres
S, R, R, S, S, S, S, Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P271, P304+P340, P317

Identifiers

CAS number
50-57-7
SMILES
C1C[C@H](N(C1)C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N
InChIKey
BJFIDCADFRDPIO-DZCXQCEKSA-N
InChI
InChI=1S/C46H65N13O12S2/c47-17-5-4-9-29(40(65)52-22-38(51)63)54-45(70)35-10-6-18-59(35)46(71)34-24-73-72-23-28(48)39(64)55-31(20-26-11-13-27(60)14-12-26)43(68)56-32(19-25-7-2-1-3-8-25)42(67)53-30(15-16-36(49)61)41(66)57-33(21-37(50)62)44(69)58-34/h1-3,7-8,11-14,28-35,60H,4-6,9-10,15-24,47-48H2,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,67)(H,54,70)(H,55,64)(H,56,68)(H,57,66)(H,58,69)/t28-,29-,30-,31-,32-,33-,34-,35-/m0/s1

Weigh it out

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

Work with Lypressin

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

Ornipressin3397-23-796 % similar Felypressin56-59-792 % similar Argipressine113-79-185 % similar Desmopressin16679-58-672 % similar Oxytocin50-56-671 % similar Vasotocin9034-50-870 % similar Linaclotide851199-59-256 % similar Endomorphin 2141801-26-554 % similar

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

Elsewhere

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