Geometry & MOs

Info

ID:

438644

PubChem CID:

135228388

Reduced:

N11O15C68H99 (1)

Stoich.:

A11B15C68D99 (1)

Weight, g/mol:

475.243084

ΔHf, kcal/mol:

-665.03

Dipole, Da:

8.21

IP(EA), eV:

 -8.43(-0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-(methylcarbamoylamino)pentanoic acid

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)CC(=O)OC

DOS

IR

Vibrations