Geometry & MOs

Info

ID:

299802

PubChem CID:

117695693

Reduced:

O4N5C32H42 (2)

Stoich.:

A4B5C32D42 (2)

Weight, g/mol:

978.605495

ΔHf, kcal/mol:

-350.89

Dipole, Da:

7.57

IP(EA), eV:

 -9.16(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[[(1S)-1-phenylethyl]amino]methyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

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)C5=CC=C(C=C5)C(=O)NC6C[C@H](N(C6)C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C)NC)C(=O)N[C@@H]7CCCC8=CC=CC=C78)C(C)(C)C)NC

DOS

IR

Vibrations