Geometry & MOs

Info

ID:

224184

PubChem CID:

85339758

Reduced:

N15O19C50H79 (1)

Stoich.:

A15B19C50D79 (1)

Weight, g/mol:

1206.654313

ΔHf, kcal/mol:

-908.91

Dipole, Da:

4.78

IP(EA), eV:

 -9.31(-0.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[2-[[2-[[2-[[4-amino-2-[[6-amino-2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N

DOS

IR

Vibrations