Geometry & MOs

Info

ID:

26318

PubChem CID:

644091

Reduced:

N18O18C41H72 (1)

Stoich.:

A18B18C41D72 (1)

Weight, g/mol:

818.406186

ΔHf, kcal/mol:

-810.76

Dipole, Da:

6.76

IP(EA), eV:

 -9.7(-0.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-carboxybutyl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC([C@@H](C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(=O)NC(=O)N[C@@H](C(C)O)C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N)NC(=O)C)O

DOS

IR

Vibrations