Geometry & MOs

Info

ID:

47519

PubChem CID:

10533762

Reduced:

N11O12C41H67 (1)

Stoich.:

A11B12C41D67 (1)

Weight, g/mol:

908.43603

ΔHf, kcal/mol:

-587.36

Dipole, Da:

4.58

IP(EA), eV:

 -9.53(-0.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl (E,4S)-4-[[(2S)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate

Drug info:

PubChemData

Smile

C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H]1COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC2=CN=CN2)CCC(=O)N)CCC(=O)N)NC(=O)CCCCCCCCCC(C)C)O

DOS

IR

Vibrations