Geometry & MOs

Info

ID:

215676

PubChem CID:

85085067

Reduced:

SO8N14C46H64 (1)

Stoich.:

AB8C14D46E64 (1)

Weight, g/mol:

1170.662175

ΔHf, kcal/mol:

-265.21

Dipole, Da:

8.28

IP(EA), eV:

 -7.96(-0.16)

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]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]-butan-2-ylamino]acetic acid

Drug info:

PubChemData

Smile

CCCCC(C(=O)NC(C)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)NC(CS)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)N)NC(=O)C

DOS

IR

Vibrations