Geometry & MOs

Info

ID:

448484

PubChem CID:

135291317

Reduced:

N11O12C58H103 (1)

Stoich.:

A11B12C58D103 (1)

Weight, g/mol:

1203.857018

ΔHf, kcal/mol:

-328.13

Dipole, Da:

17.73

IP(EA), eV:

 -5.89(-2.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E,3S,4R)-N-[(2R)-1-[[2-[[(2S)-1-amino-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide

Drug info:

PubChemData

Smile

CC[C@H]1C(=O)NCC(=O)N(CC(=O)N[C@H](C(=O)N([C@H](C(=O)NC(C(=O)N[C@@H](C(=O)N([C@H](C(=O)N(C(C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)CC(C)C)C)C)C(C)(C)C)C

DOS

IR

Vibrations