Geometry & MOs

Info

ID:

15703

PubChem CID:

447625

Reduced:

N11O11C52H79 (1)

Stoich.:

A11B11C52D79 (1)

Weight, g/mol:

1033.596052

ΔHf, kcal/mol:

-497.59

Dipole, Da:

11.38

IP(EA), eV:

 -9.07(-0.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(2S,3S)-2-[[(2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-7-methyl-2-propan-2-yloctanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)NC(=O)[C@H](C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CN=CN4)NC(=O)OC(C)(C)C)O)C(C)C

DOS

IR

Vibrations