Geometry & MOs

Info

ID:

45240

PubChem CID:

10509958

Reduced:

N2O11C52H70 (1)

Stoich.:

A2B11C52D70 (1)

Weight, g/mol:

862.516405

ΔHf, kcal/mol:

-502.3

Dipole, Da:

8.76

IP(EA), eV:

 -9.0(-1.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate

Drug info:

PubChemData

Smile

C[C@@H]1CCC2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CN(C5=O)CCCC[C@@H](C(=O)O)N6CC7=C8C(=C(C=C7C6=O)O)C[C@@]9(O8)[C@@H](CCC1[C@@]9(C[C@H]([C@H](C1(C)C)O)O)C)C)O)(CC[C@H](C2(C)C)O)C

DOS

IR

Vibrations