Geometry & MOs

Info

ID:

223210

PubChem CID:

85334690

Reduced:

N18O23C51H84 (1)

Stoich.:

A18B23C51D84 (1)

Weight, g/mol:

1316.668442

ΔHf, kcal/mol:

-1073.67

Dipole, Da:

17.42

IP(EA), eV:

 -9.53(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methylpentanoic acid

Drug info:

PubChemData

Smile

CC(C(C(=O)NC(C)C(=O)NCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)N)O

DOS

IR

Vibrations