chempirical

Ornipressin

C45H63N13O12S2CAS 3397-23-71042.20 g/mol

Open in Covalent MOL file
NOSSONHONHONHONHONHOH2NONH2HONH2ONHH2NONHONH2
AmideDisulfideLactamPhenolPrimary amine

Properties

Molecular formula
C45H63N13O12S2
Molar mass
1042.20 g/mol
Exact mass
1041.4161 Da
logP
-4.72Crippen estimate
Polar surface area
425.5 Ų
H-bond donors / acceptors
13 / 16
Rotatable bonds
18
Stereocentres
S, R, R, S, S, S, S, Sin SMILES atom order

Identifiers

CAS number
3397-23-7
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](CCCN)C(=O)NCC(=O)N
InChIKey
MUNMIGOEDGHVLE-LGYYRGKSSA-N
InChI
InChI=1S/C45H63N13O12S2/c46-16-4-8-28(39(64)51-21-37(50)62)53-44(69)34-9-5-17-58(34)45(70)33-23-72-71-22-27(47)38(63)54-30(19-25-10-12-26(59)13-11-25)42(67)55-31(18-24-6-2-1-3-7-24)41(66)52-29(14-15-35(48)60)40(65)56-32(20-36(49)61)43(68)57-33/h1-3,6-7,10-13,27-34,59H,4-5,8-9,14-23,46-47H2,(H2,48,60)(H2,49,61)(H2,50,62)(H,51,64)(H,52,66)(H,53,69)(H,54,63)(H,55,67)(H,56,65)(H,57,68)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1

Weigh it out

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

Work with Ornipressin

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

Argipressine113-79-186 % similar Apelin-13217082-58-145 % similar Angiotensin ii4474-91-342 % similar Aod 9604221231-10-341 % similar Abarelix183552-38-736 % similar Acetyl dipeptide-1 cetyl ester196604-48-530 % similar Antide112568-12-430 % similar

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

Elsewhere

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