Geometry & MOs

Info

ID:

299806

PubChem CID:

117695697

Reduced:

O8N9C65H85 (1)

Stoich.:

A8B9C65D85 (1)

Weight, g/mol:

1015.58951

ΔHf, kcal/mol:

-339.91

Dipole, Da:

5.45

IP(EA), eV:

 -9.01(-0.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-N-[(5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]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)C[C@@H]7CCCC8=CC=CC=C78)C(C)(C)C)NC

DOS

IR

Vibrations