Geometry & MOs

Info

ID:

223271

PubChem CID:

85334772

Reduced:

N16O21C62H100 (1)

Stoich.:

A16B21C62D100 (1)

Weight, g/mol:

1408.702051

ΔHf, kcal/mol:

-1019.88

Dipole, Da:

5.2

IP(EA), eV:

 -8.27(-0.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-amino-2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations