Carfilzomib

C₄₀H₅₇N₅O₇CAS 868540-17-4719.92 g/mol

Open in Covalent MOL file

Amide Epoxide Ether Ketone Tertiary amine

Properties

Molecular formula: C₄₀H₅₇N₅O₇
Molar mass: 719.92 g/mol
Exact mass: 719.4258 Da
logP: 2.58Crippen estimate
Polar surface area: 158.5 Å²
H-bond donors / acceptors: 4 / 8
Rotatable bonds: 20
Stereocentres: S, R, S, S, Sin SMILES atom order

Hazards

Danger

H300 Fatal if swallowed16.7% of notifiers
H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation50% of notifiers
H361 Suspected of damaging fertility or the unborn child50% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure50% of notifiers
H413 May cause long lasting harmful effects to aquatic life16.7% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

868540-17-4

SMILES

CC(C)C[C@@H](C(=O)[C@]1(CO1)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC3=CC=CC=C3)NC(=O)CN4CCOCC4

InChIKey

BLMPQMFVWMYDKT-NZTKNTHTSA-N

InChI

InChI=1S/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/t31-,32-,33-,34-,40+/m0/s1

Characterization data

Calculated from the structure, in the form journals print them.

[M + H]+

[M + H]+ Calcd for C40H58N5O7 720.4331

[M + Na]+

[M + Na]+ Calcd for C40H57N5NaO7 742.4150

[M − H]−

[M − H]− Calcd for C40H56N5O7 718.4185

Elemental analysis

Anal. Calcd for C40H57N5O7: C, 66.73; H, 7.98; N, 9.73.