Eptifibatide

C₃₅H₄₉N₁₁O₉S₂CAS 188627-80-7831.96 g/mol

Open in Covalent MOL file

Amide Carboxylic acid Disulfide Guanidine Lactam

Properties

Molecular formula: C₃₅H₄₉N₁₁O₉S₂
Molar mass: 831.96 g/mol
Exact mass: 831.3156 Da
logP: -2.05Crippen estimate
Polar surface area: 326.4 Å²
H-bond donors / acceptors: 10 / 11
Rotatable bonds: 10
Stereocentres: S, R, S, S, Sin SMILES atom order

Hazards

Danger

H370 Causes damage to organs76.9% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure23.1% of notifiers

Aggregated from 13 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P270, P308+P316, P319, P321, P405, P501

Identifiers

CAS number

188627-80-7

SMILES

C1C[C@H]2C(=O)N[C@@H](CSSCCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2C1)CC3=CNC4=CC=CC=C43)CC(=O)O)CCCCN=C(N)N)C(=O)N

InChIKey

CZKPOZZJODAYPZ-LROMGURASA-N

InChI

InChI=1S/C35H49N11O9S2/c36-30(51)25-18-57-56-13-10-27(47)42-22(8-3-4-11-39-35(37)38)31(52)41-17-28(48)43-23(15-29(49)50)32(53)44-24(14-19-16-40-21-7-2-1-6-20(19)21)34(55)46-12-5-9-26(46)33(54)45-25/h1-2,6-7,16,22-26,40H,3-5,8-15,17-18H2,(H2,36,51)(H,41,52)(H,42,47)(H,43,48)(H,44,53)(H,45,54)(H,49,50)(H4,37,38,39)/t22-,23-,24-,25-,26-/m0/s1

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Work with Eptifibatide

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Eptifibatide148031-34-9

Similar compounds

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

Elsewhere

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