Geometry & MOs

Info

ID:

45286

PubChem CID:

10510587

Reduced:

BrN8O13C65H79 (1)

Stoich.:

AB8C13D65E79 (1)

Weight, g/mol:

1272.762115

ΔHf, kcal/mol:

-501.53

Dipole, Da:

7.97

IP(EA), eV:

 -9.15(-0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl (2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-2-[[(2S)-6-(2-adamantyloxycarbonylamino)-2-[[(2S)-5-cyclohexyloxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-5-amino-5-oxopentanoyl]amino]hexanoate

Drug info:

PubChemData

Smile

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)NC[C@H](C(=O)N1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)CC3=CC=C(C=C3)OC(=O)OCC4=CC=CC=C4Br)[C@@H](C)OCC5=CC=CC=C5)CC6=CC=CC=C6

DOS

IR

Vibrations