Geometry & MOs

Info

ID:

382549

PubChem CID:

134973786

Reduced:

N10O12C47H58 (1)

Stoich.:

A10B12C47D58 (1)

Weight, g/mol:

666.311223

ΔHf, kcal/mol:

-388.21

Dipole, Da:

11.64

IP(EA), eV:

 -9.15(-1.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (4S)-5-[[(2R,5S)-4,5-dihydroxy-2-methoxy-6-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-(prop-2-ynylamino)pentan-2-yl]carbamoyl]oxan-3-yl]amino]-5-oxo-4-(prop-2-ynoylamino)pentanoate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)CC[C@H]1C(=O)NCC2=CN(CC3=C4C=CC=CC4=C(CN5C=C(C(=O)N[C@H](C(=O)NC6[C@@H](OC([C@H](C6O)O)C(=O)N1)OC)CCC(=O)OC(C)(C)C)N=N5)C7=CC=CC=C37)N=N2

DOS

IR

Vibrations