Sinapultide

C126H238N26O22CAS 138531-07-42469.45 g/mol

Open in Covalent MOL file
ONHONHONHONHNH2ONHONHONHONHONHNH2ONHONHONHONHONHNH2ONHONHONHONHONHNH2OHONHOH2NNH2
AmideCarboxylic acidPrimary amine

Properties

Molecular formula
C126H238N26O22
Molar mass
2469.45 g/mol
Exact mass
2467.8304 Da
logP
6.48Crippen estimate
Polar surface area
775.4 Ų
H-bond donors / acceptors
27 / 27
Rotatable bonds
93
Stereocentres
S, S, S, S, S, S, S, 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
138531-07-4
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)N
InChIKey
QSIRXSYRKZHJHX-TWXHAJHVSA-N
InChI
InChI=1S/C126H238N26O22/c1-69(2)53-90(137-106(153)85(132)43-33-38-48-127)114(161)145-98(61-77(17)18)122(169)149-99(62-78(19)20)118(165)141-91(54-70(3)4)110(157)133-86(44-34-39-49-128)107(154)138-95(58-74(11)12)115(162)146-103(66-82(27)28)123(170)150-100(63-79(21)22)119(166)142-92(55-71(5)6)111(158)134-87(45-35-40-50-129)108(155)139-96(59-75(13)14)116(163)147-104(67-83(29)30)124(171)151-101(64-80(23)24)120(167)143-93(56-72(7)8)112(159)135-88(46-36-41-51-130)109(156)140-97(60-76(15)16)117(164)148-105(68-84(31)32)125(172)152-102(65-81(25)26)121(168)144-94(57-73(9)10)113(160)136-89(126(173)174)47-37-42-52-131/h69-105H,33-68,127-132H2,1-32H3,(H,133,157)(H,134,158)(H,135,159)(H,136,160)(H,137,153)(H,138,154)(H,139,155)(H,140,156)(H,141,165)(H,142,166)(H,143,167)(H,144,168)(H,145,161)(H,146,162)(H,147,163)(H,148,164)(H,149,169)(H,150,170)(H,151,171)(H,152,172)(H,173,174)/t85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-/m0/s1

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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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Tanimoto similarity of circular fingerprints over the whole catalogue.

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