Geometry & MOs

Info

ID:

12255

PubChem CID:

133578

Reduced:

SN10O12C43H66 (1)

Stoich.:

AB10C12D43E66 (1)

Weight, g/mol:

946.458239

ΔHf, kcal/mol:

-555.31

Dipole, Da:

13.53

IP(EA), eV:

 -9.41(-1.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-[(2R,4S)-5,5-dimethyl-2-[[(2-phenylacetyl)amino]methyl]-1,3-thiazolidine-4-carbonyl]oxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylbutanoic acid

Drug info:

PubChemData

Smile

C[C@H](C(=O)N[C@@H](COC(=O)[C@H]1C(S[C@@H](N1)CNC(=O)CC2=CC=CC=C2)(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@H](C(C)C)C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)N

DOS

IR

Vibrations