chempirical

Argipressine

C46H65N15O12S2CAS 113-79-11084.24 g/mol

Open in Covalent MOL file
NOSSONHONHONHONHONHONH2ONH2HONH2OHNNH2NH2NOHNONH2
AmideDisulfideGuanidineLactamPhenolPrimary amine

Properties

Molecular formula
C46H65N15O12S2
Molar mass
1084.24 g/mol
Exact mass
1083.4379 Da
logP
-5.40Crippen estimate
Polar surface area
463.9 Ų
H-bond donors / acceptors
14 / 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
113-79-1
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](CCCN=C(N)N)C(=O)NCC(=O)N
InChIKey
KBZOIRJILGZLEJ-LGYYRGKSSA-N
InChI
InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1

Weigh it out

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

Names and synonyms

1 names
  • Argipressin

Work with Argipressine

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

Ornipressin3397-23-786 % similar Desmopressin16679-58-685 % similar Lypressin50-57-785 % similar Vasotocin9034-50-883 % similar Felypressin56-59-777 % similar Oxytocin50-56-669 % similar Linaclotide851199-59-255 % similar Substance P33507-63-054 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook