Geometry & MOs

Info

ID:

215696

PubChem CID:

85085104

Reduced:

SN13O19C51H79 (1)

Stoich.:

AB13C19D51E79 (1)

Weight, g/mol:

1210.693475

ΔHf, kcal/mol:

-866.35

Dipole, Da:

7.94

IP(EA), eV:

 -8.39(-0.2)

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]-cyclohexylamino]acetic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(=O)O)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCSC)N

DOS

IR

Vibrations