chempirical

H-Ala-gln-asp-phe-val-gln-trp-leu-met-asn-thr-oh

C61H89N15O18SCAS 64790-15-41352.53 g/mol

Open in Covalent MOL file
OOHNHOONH2HNOSNHONHONHNHOOH2NNHONHONHOOOHNHOONH2HNONH2HO
AlcoholAmideCarboxylic acidPrimary amineSulfide

Properties

Molecular formula
C61H89N15O18S
Molar mass
1352.53 g/mol
Exact mass
1351.6231 Da
logP
-4.05Crippen estimate
Polar surface area
556.9 Ų
H-bond donors / acceptors
18 / 18
Rotatable bonds
42
Stereocentres
R, 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. Search the SDS library

Identifiers

CAS number
64790-15-4
SMILES
C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)N)O
InChIKey
SVHJFTNFNMWDBS-FPLSMPAJSA-N
InChI
InChI=1S/C61H89N15O18S/c1-29(2)23-40(55(87)68-39(21-22-95-7)54(86)73-43(26-47(65)80)59(91)76-50(32(6)77)61(93)94)70-56(88)42(25-34-28-66-36-16-12-11-15-35(34)36)72-53(85)38(18-20-46(64)79)69-60(92)49(30(3)4)75-58(90)41(24-33-13-9-8-10-14-33)71-57(89)44(27-48(81)82)74-52(84)37(17-19-45(63)78)67-51(83)31(5)62/h8-16,28-32,37-44,49-50,66,77H,17-27,62H2,1-7H3,(H2,63,78)(H2,64,79)(H2,65,80)(H,67,83)(H,68,87)(H,69,92)(H,70,88)(H,71,89)(H,72,85)(H,73,86)(H,74,84)(H,75,90)(H,76,91)(H,81,82)(H,93,94)/t31-,32+,37-,38-,39-,40-,41-,42-,43-,44-,49-,50-/m0/s1

Weigh it out

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

Work with H-Ala-gln-asp-phe-val-gln-trp-leu-met-asn-thr-oh

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. All similar compounds

Elsewhere

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