Geometry & MOs

Info

ID:

223117

PubChem CID:

85334530

Reduced:

N10O14C61H84 (1)

Stoich.:

A10B14C61D84 (1)

Weight, g/mol:

1180.661781

ΔHf, kcal/mol:

-632.99

Dipole, Da:

9.67

IP(EA), eV:

 -8.82(-0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[1-[2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=CC=C4)N

DOS

IR

Vibrations