Geometry & MOs

Info

ID:

223165

PubChem CID:

85334626

Reduced:

N15O15C59H103 (1)

Stoich.:

A15B15C59D103 (1)

Weight, g/mol:

1262.691075

ΔHf, kcal/mol:

-779.19

Dipole, Da:

4.88

IP(EA), eV:

 -9.44(0.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[1-[5-amino-2-[[2-[[2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(C)N

DOS

IR

Vibrations