Geometry & MOs

Info

ID:

215663

PubChem CID:

85085048

Reduced:

SN13O18C47H79 (1)

Stoich.:

AB13C18D47E79 (1)

Weight, g/mol:

1146.57904

ΔHf, kcal/mol:

-830.67

Dipole, Da:

10.0

IP(EA), eV:

 -9.2(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-[2-[[1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[2-[[5-(diaminomethylideneamino)-2-[[3-(4-ethoxyphenyl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]butanediamide

Drug info:

PubChemData

Smile

CC(C)C(C(=O)NCCCC(C(=O)NC(C(C)C)C(=O)NC(CC(=O)N)C(CC(=O)OCC1=C(N2C(C(C2=O)(NC(=O)CCCC(C(=O)O)N)OC)SC1)C(=O)O)O)N)NC(=O)C(CCCNC(=O)C(CO)NC(=O)C(C)N)N

DOS

IR

Vibrations