chempirical

Nonapeptide-1

C61H87N15O9SCAS 158563-45-21206.52 g/mol

Open in Covalent MOL file
OH2NHNONONH2HNOHNOHNHNONH2NNH2NHONHONOSNH2
AmideGuanidinePrimary amineSulfide

Properties

Molecular formula
C61H87N15O9S
Molar mass
1206.52 g/mol
Exact mass
1205.6532 Da
logP
0.49Crippen estimate
Polar surface area
390.5 Ų
H-bond donors / acceptors
12 / 13
Rotatable bonds
33
Stereocentres
S, S, S, S, R, S, R, S, Sin SMILES atom order

Identifiers

CAS number
158563-45-2
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CCSC)N
InChIKey
KNFLNGRLKALWRF-LDXSYGEZSA-N
InChI
InChI=1S/C61H87N15O9S/c1-37(2)51(52(64)77)74-58(83)50-26-16-31-76(50)60(85)45(23-12-13-28-62)70-55(80)46(33-38-17-6-4-7-18-38)71-56(81)48(35-40-36-68-43-22-11-10-21-41(40)43)72-53(78)44(24-14-29-67-61(65)66)69-54(79)47(34-39-19-8-5-9-20-39)73-57(82)49-25-15-30-75(49)59(84)42(63)27-32-86-3/h4-11,17-22,36-37,42,44-51,68H,12-16,23-35,62-63H2,1-3H3,(H2,64,77)(H,69,79)(H,70,80)(H,71,81)(H,72,78)(H,73,82)(H,74,83)(H4,65,66,67)/t42-,44-,45-,46-,47+,48+,49-,50-,51-/m0/s1

Weigh it out

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

Work with Nonapeptide-1

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

Substance P33507-63-064 % similar Vapreotide103222-11-357 % similar Endomorphin-1189388-22-557 % similar Cosyntropin16960-16-053 % similar Decapeptide-12137665-91-953 % similar Neurokinin A (3-10), lysyl(3)-glycyl(8)-R-lactam-leucine(9)-137593-52-351 % similar Apelin-13217082-58-151 % similar Eptifibatide148031-34-951 % similar

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

Elsewhere

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