Geometry & MOs

Info

ID:

85231

PubChem CID:

49872628

Reduced:

PN9O11C34H52 (1)

Stoich.:

AB9C11D34E52 (1)

Weight, g/mol:

793.352391

ΔHf, kcal/mol:

-539.49

Dipole, Da:

11.3

IP(EA), eV:

 -8.93(-0.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[1-(3-pyridin-2-ylpropyl)imidazol-2-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate

Drug info:

PubChemData

Smile

C[C@H]([C@@H](C(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)C)OP(=O)(O)OCCCC3=CC=CC=N3

DOS

IR

Vibrations