Geometry & MOs

Info

ID:

215741

PubChem CID:

85085173

Reduced:

O13N15C67H93 (1)

Stoich.:

A13B15C67D93 (1)

Weight, g/mol:

1319.640454

ΔHf, kcal/mol:

-536.0

Dipole, Da:

15.25

IP(EA), eV:

 -7.25(-2.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[1-[2-[[1-[4-amino-2-[[2-[[2-[[1-[4-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C3CCCN3C(=O)C(CC4=CC=CC=C4)NC(=O)C(CC(C)C)NC(=O)C(CCCN)NC(=O)C(C(C)C)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)N

DOS

IR

Vibrations