Geometry & MOs

Info

ID:

448474

PubChem CID:

135291215

Reduced:

N11O13C63H105 (1)

Stoich.:

A11B13C63D105 (1)

Weight, g/mol:

1189.841368

ΔHf, kcal/mol:

-497.11

Dipole, Da:

3.55

IP(EA), eV:

 -8.63(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E,3S,4R)-N-[(2R)-1-[[2-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2R)-4-methyl-2-[methyl-[(2R)-4-methyl-2-[methyl-[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[methyl-[(2R)-2,3,3-trimethylbutanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enamide

Drug info:

PubChemData

Smile

CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](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)C)C)C)CC(C)C)CC2=CC=C(C=C2)O)C)C

DOS

IR

Vibrations