Geometry & MOs

Info

ID:

48704

PubChem CID:

11528246

Reduced:

O24C61H84 (1)

Stoich.:

A24B61C84 (1)

Weight, g/mol:

1208.645462

ΔHf, kcal/mol:

-1034.7

Dipole, Da:

7.13

IP(EA), eV:

 -9.66(-0.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[3-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pentan-3-ylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3([C@H]([C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)(C)C)CO)O)O)C)C)(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

DOS

IR

Vibrations