Geometry & MOs

Info

ID:

215655

PubChem CID:

85085037

Reduced:

SN12O14C52H84 (1)

Stoich.:

AB12C14D52E84 (1)

Weight, g/mol:

1133.489891

ΔHf, kcal/mol:

-682.36

Dipole, Da:

10.52

IP(EA), eV:

 -8.5(-0.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[4-amino-1-[[1-[2-[[1-[(2-amino-2-oxoethyl)amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC(C)C)N1CCC(C1=O)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CCCCNC(=O)C)N

DOS

IR

Vibrations