Geometry & MOs

Info

ID:

215672

PubChem CID:

85085062

Reduced:

BrO3N12C65H89 (1)

Stoich.:

AB3C12D65E89 (1)

Weight, g/mol:

1168.646525

ΔHf, kcal/mol:

-73.64

Dipole, Da:

6.61

IP(EA), eV:

 -8.02(-0.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]-cyclopropylamino]acetic acid

Drug info:

PubChemData

Smile

CCN(CC)C(=O)NC1CC2C(CC3=CN(C4=CC=CC2=C34)CC(CN5C=C6CC7C(CC(CN7C)NC(=O)N(CC)CC)C8=C6C5=CC=C8)(CN9C=C2CC3C(CC(CN3C)NC(=O)N(CC)CC)C3=C2C9=CC=C3)CBr)N(C1)C

DOS

IR

Vibrations