Geometry & MOs

Info

ID:

224163

PubChem CID:

85339000

Reduced:

S2N9O12C34H61 (1)

Stoich.:

A2B9C12D34E61 (1)

Weight, g/mol:

860.528387

ΔHf, kcal/mol:

-602.19

Dipole, Da:

11.41

IP(EA), eV:

 -8.77(-0.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-fluorophenyl)propanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CCSC)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CCSC)N

DOS

IR

Vibrations