Geometry & MOs

Info

ID:

14159

PubChem CID:

405358

Reduced:

Cl2N9O11C49H55 (1)

Stoich.:

A2B9C11D49E55 (1)

Weight, g/mol:

1015.339809

ΔHf, kcal/mol:

-442.77

Dipole, Da:

3.05

IP(EA), eV:

 -8.14(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 1-(chloromethyl)-7-[[4-[[2-[[2-[[2-[[1-(chloromethyl)-5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-dihydrobenzo[e]indol-7-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutanoyl]amino]-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1CC(C2=C3C=CC(=CC3=C(C=C21)O)NC(=O)CCC(=O)NC4=CN(C(=N4)C(=O)NCC(=O)NCC(=O)NC5=CC6=C(C=C7C(=C6C=C5)C(CN7C(=O)OC(C)(C)C)CCl)O)C)CCl

DOS

IR

Vibrations