Bremelanotide acetate

C52H72N14O12CAS 1607799-13-21085.23 g/mol

Open in Covalent MOL file
OHNONHNHONHONHONHONHONNHNNH2NH2NHOHONHOOOH
AmideCarboxylic acidGuanidineLactam

Properties

Molecular formula
C52H72N14O12
Molar mass
1085.23 g/mol
Exact mass
1084.5454 Da
logP
-0.56Crippen estimate
Polar surface area
416.3 Ų
H-bond donors / acceptors
14 / 12
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
1607799-13-2
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.CC(=O)O
InChIKey
MAYUSRUHXFWITM-GBRHMYBBSA-N
InChI
InChI=1S/C50H68N14O10.C2H4O2/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;1-2(3)4/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);1H3,(H,3,4)/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 acetate

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.

Acetic acid64-19-7Free acid (2H3)Acetic (2H)acid1186-52-3Free acid, labelled Bremelanotide189691-06-3Free base Potassium acetate127-08-2Salt Aluminium diacetate142-03-0Salt Calcium acetate62-54-4Salt Copper(II) acetate142-71-2Salt Mercury(II) acetate1600-27-7Salt Lead(II) acetate301-04-2Salt Aluminium triacetate139-12-8Salt 4-Aminophenylmercuric acetate6283-24-5Salt Basic lead acetate1335-32-6Salt

Similar compounds

Melanotan-II121062-08-685 % similar Acetyl hexapeptide-1448944-47-669 % similar Met-glu-his-phe-arg-trp-gly4037-01-855 % similar Palmitoyl tripeptide-8936544-53-553 % similar Leuprorelin53714-56-052 % similar Deslorelin57773-65-652 % similar Decapeptide-12137665-91-951 % similar Triptorelin57773-63-450 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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