chempirical

Sams peptide

C74H131N29O18S2CAS 125911-68-41779.17 g/mol

Open in Covalent MOL file
ONHSOHNOHOHNONHONHNHNONHOHNONHH2NONHNH2NH2NONHNNH2NH2OHONHOOHHNONNH2NH2HNOSHNONNHH2N
AlcoholAmideCarboxylic acidGuanidinePrimary amineSulfide

Properties

Molecular formula
C74H131N29O18S2
Molar mass
1779.17 g/mol
Exact mass
1777.9668 Da
logP
-8.70Crippen estimate
Polar surface area
787.8 Ų
H-bond donors / acceptors
27 / 26
Rotatable bonds
62
Stereocentres
S, S, S, S, S, S, S, S, S, S, S, S, S, Sin SMILES atom order

Identifiers

CAS number
125911-68-4
SMILES
C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC2=CN=CN2)N
InChIKey
YJAHUEAICBOBTC-CSVPVIMBSA-N
InChI
InChI=1S/C74H131N29O18S2/c1-38(2)27-51(66(115)100-53(30-43-32-84-37-90-43)67(116)99-52(28-39(3)4)68(117)103-57(40(5)6)70(119)97-45(15-10-11-21-75)61(110)95-46(16-12-22-85-72(77)78)62(111)98-50(71(120)121)18-14-24-87-74(81)82)92-56(106)33-88-60(109)54(34-104)101-65(114)48(19-25-122-8)93-58(107)41(7)91-69(118)55(35-105)102-63(112)47(17-13-23-86-73(79)80)96-64(113)49(20-26-123-9)94-59(108)44(76)29-42-31-83-36-89-42/h31-32,36-41,44-55,57,104-105H,10-30,33-35,75-76H2,1-9H3,(H,83,89)(H,84,90)(H,88,109)(H,91,118)(H,92,106)(H,93,107)(H,94,108)(H,95,110)(H,96,113)(H,97,119)(H,98,111)(H,99,116)(H,100,115)(H,101,114)(H,102,112)(H,103,117)(H,120,121)(H4,77,78,85)(H4,79,80,86)(H4,81,82,87)/t41-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,57-/m0/s1

Weigh it out

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

Work with Sams peptide

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

Glycylserylasparaginyllysylglycylalanylisoleucylisoleucylglycylleucylmethionine131602-53-455 % similar Insulin aspart116094-23-650 % similar H-Asp-ala-glu-phe-arg-his-asp-ser-gly-tyr-glu-val-his-his-gln-lys-leu-val-phe-phe-ala-glu-asp-val-gly-ser-asn-lys-oh109770-29-849 % similar Seractide12279-41-349 % similar Bnp-32 (human)124584-08-346 % similar Cys-asp-pro-gly-tyr-ile-gly-ser-arg110590-60-840 % similar Peptide yy human118997-30-139 % similar Prezatide copper acetate130120-57-937 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook