Geometry & MOs

Info

ID:

215577

PubChem CID:

85084930

Reduced:

N12O17C45H70 (1)

Stoich.:

A12B17C45D70 (1)

Weight, g/mol:

1051.560336

ΔHf, kcal/mol:

-721.0

Dipole, Da:

12.09

IP(EA), eV:

 -8.0(-1.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylpentanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(C=C1)O)N

DOS

IR

Vibrations