chempirical

Amastatin hydrochloride

C21H39ClN4O8CAS 100938-10-1511.01 g/mol

Open in Covalent MOL file
ONHONHONHOOHOHOOHNH2HCl
AlcoholAmideCarboxylic acidPrimary amine

Properties

Molecular formula
C21H39ClN4O8
Molar mass
511.01 g/mol
Exact mass
510.2456 Da
logP
-0.53Crippen estimate
Polar surface area
208.2 Ų
H-bond donors / acceptors
7 / 7
Rotatable bonds
14
Stereocentres
R, S, S, S, Sin SMILES atom order

Hazards

Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
100938-10-1
SMILES
CC(C)C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)O)N.Cl
InChIKey
GBDUPCKQTDKNLS-PORDUOSCSA-N
InChI
InChI=1S/C21H38N4O8.ClH/c1-9(2)7-12(22)17(28)20(31)25-16(11(5)6)19(30)24-15(10(3)4)18(29)23-13(21(32)33)8-14(26)27;/h9-13,15-17,28H,7-8,22H2,1-6H3,(H,23,29)(H,24,30)(H,25,31)(H,26,27)(H,32,33);1H/t12-,13+,15+,16+,17+;/m1./s1

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Work with Amastatin hydrochloride

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

Leu-val13588-95-947 % similar Pepstatin26305-03-346 % similar L-Beta-homoleucine hydrochloride96386-92-441 % similar Plecanatide467426-54-641 % similar Acetyl tetrapeptide-9928006-50-239 % similar Thymopentin69558-55-037 % similar Ubenimex hydrochloride65391-42-637 % similar Carbamoyl aspartic acid923-37-537 % similar

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

Elsewhere

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