Geometry & MOs

Info

ID:

47598

PubChem CID:

10534513

Reduced:

N4O9C19H32 (3)

Stoich.:

A4B9C19D32 (3)

Weight, g/mol:

1380.810236

ΔHf, kcal/mol:

-1276.42

Dipole, Da:

9.42

IP(EA), eV:

 -9.98(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-methylphenyl)propyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide

Drug info:

PubChemData

Smile

C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)NC(=O)C)C(=O)N4CCC[C@H]4C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)O)N)O

DOS

IR

Vibrations