Geometry & MOs

Info

ID:

17196

PubChem CID:

487455

Reduced:

N6O10C39H62 (1)

Stoich.:

A6B10C39D62 (1)

Weight, g/mol:

774.452742

ΔHf, kcal/mol:

-443.06

Dipole, Da:

12.28

IP(EA), eV:

 -8.81(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-4-(1-carboxypropylamino)-3-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[3-methylbutyl(2-methylpropanoyl)amino]acetyl]amino]butanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)NC(CC)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)CN(CCC(C)C)C(=O)C(C)C

DOS

IR

Vibrations