Sams peptide

C74H131N29O18S2CAS 125911-68-41779.17 g/mol

Open in Covalent MOL file
ONHSONHOHOHNONHONHNHNONHONHONHH2NOHNNH2NNH2ONHNNH2H2NOOHNHOOHHNONNH2NH2HNOSNHONNHH2N
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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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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

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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

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Elsewhere

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