Geometry & MOs

Info

ID:

299807

PubChem CID:

117695699

Reduced:

O8N9C57H77 (1)

Stoich.:

A8B9C57D77 (1)

Weight, g/mol:

1109.667761

ΔHf, kcal/mol:

-360.83

Dipole, Da:

4.58

IP(EA), eV:

 -8.86(-0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[7-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]naphthalen-2-yl]-2-oxoethyl]-N-[(1R,3Z,5Z)-7-methylidenecyclodeca-3,5-dien-1-yl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]2CCCC3=CC=CC=C23)NC(=O)C4=CC=C(C=C4)C(=O)NC5C[C@H](N(C5)C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C)N)C(=O)C[C@@H]6CCCC7=CC=CC=C67)C(C)(C)C)N

DOS

IR

Vibrations