chempirical

Pepstatin

C34H63N5O9CAS 26305-03-3685.90 g/mol

Open in Covalent MOL file
ONHOHOOHNHONHONHONHOOH
AlcoholAmideCarboxylic acid

Properties

Molecular formula
C34H63N5O9
Molar mass
685.90 g/mol
Exact mass
685.4626 Da
logP
1.47Crippen estimate
Polar surface area
223.3 Ų
H-bond donors / acceptors
8 / 8
Rotatable bonds
22
Stereocentres
S, S, S, S, S, S, Sin SMILES atom order

Hazards

Danger
Acute Toxic (GHS06)

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P316, P321, P330, P405, P501

Identifiers

CAS number
26305-03-3
SMILES
C[C@@H](C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)O)O)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)O
InChIKey
FAXGPCHRFPCXOO-LXTPJMTPSA-N
InChI
InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1

Weigh it out

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

Work with Pepstatin

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

Amastatin hydrochloride100938-10-146 % similar Plecanatide467426-54-641 % similar Fmoc-L-statine158257-40-039 % similar Leu-val13588-95-938 % similar Bpc-157137525-51-034 % similar (R)-3-Isopropyl-2,5-piperazinedione143673-66-934 % similar (S)-3-Isopropyl-2,5-piperazinedione16944-60-834 % similar 3-Methylbutanoic acid503-74-233 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook