Geometry & MOs

Info

ID:

85202

PubChem CID:

49872324

Reduced:

PN8O11C40H63 (1)

Stoich.:

AB8C11D40E63 (1)

Weight, g/mol:

822.367706

ΔHf, kcal/mol:

-571.91

Dipole, Da:

2.52

IP(EA), eV:

 -9.32(-0.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-1-acetyl-4-(4-phenylbutoxy)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate

Drug info:

PubChemData

Smile

C[C@H](C(C(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=CN1CCCCCCCCC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)C)OP(=O)(O)O

DOS

IR

Vibrations