Geometry & MOs

Info

ID:

192085

PubChem CID:

78225848

Reduced:

N19O19C86H122 (1)

Stoich.:

A19B19C86D122 (1)

Weight, g/mol:

1723.908613

ΔHf, kcal/mol:

-797.15

Dipole, Da:

13.09

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.754133

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CNC=N4)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CC8=CC=CC=C8)NC(=O)[C@H](C(C)C)[NH3+]

DOS

IR

Vibrations