Geometry & MOs

Info

ID:

223108

PubChem CID:

85334520

Reduced:

N12O16C55H86 (1)

Stoich.:

A12B16C55D86 (1)

Weight, g/mol:

1172.61495

ΔHf, kcal/mol:

-776.37

Dipole, Da:

9.36

IP(EA), eV:

 -8.75(-0.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[5-amino-2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)O)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)N

DOS

IR

Vibrations