chempirical

Bremelanotide

C50H68N14O10CAS 189691-06-31025.18 g/mol

Open in Covalent MOL file
OHNONHNHONHONHONHONHONNHNNH2NH2NHOHONHO
AmideCarboxylic acidGuanidineLactam

Properties

Molecular formula
C50H68N14O10
Molar mass
1025.18 g/mol
Exact mass
1024.5243 Da
logP
-0.65Crippen estimate
Polar surface area
379.0 Ų
H-bond donors / acceptors
13 / 11
Rotatable bonds
17
Stereocentres
S, S, S, S, S, R, 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
189691-06-3
SMILES
CCCC[C@@H](C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC2=CN=CN2)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)O)NC(=O)C
InChIKey
FFHBJDQSGDNCIV-MFVUMRCOSA-N
InChI
InChI=1S/C50H68N14O10/c1-3-4-16-35(58-29(2)65)43(67)64-41-25-42(66)54-20-11-10-18-37(49(73)74)60-46(70)39(23-31-26-56-34-17-9-8-15-33(31)34)62-44(68)36(19-12-21-55-50(51)52)59-45(69)38(22-30-13-6-5-7-14-30)61-47(71)40(63-48(41)72)24-32-27-53-28-57-32/h5-9,13-15,17,26-28,35-41,56H,3-4,10-12,16,18-25H2,1-2H3,(H,53,57)(H,54,66)(H,58,65)(H,59,69)(H,60,70)(H,61,71)(H,62,68)(H,63,72)(H,64,67)(H,73,74)(H4,51,52,55)/t35-,36-,37-,38+,39-,40-,41-/m0/s1

Weigh it out

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

Work with Bremelanotide

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Bremelanotide acetate1607799-13-2Salt

Similar compounds

Melanotan-II121062-08-688 % similar Acetyl hexapeptide-1448944-47-672 % similar Met-glu-his-phe-arg-trp-gly4037-01-857 % similar Palmitoyl tripeptide-8936544-53-555 % similar Leuprorelin53714-56-053 % similar Deslorelin57773-65-653 % similar Leuprolide acetate74381-53-653 % similar Decapeptide-12137665-91-953 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook