Geometry & MOs

Info

ID:

188423

PubChem CID:

77716177

Reduced:

N5O6C33H45 (1)

Stoich.:

A5B6C33D45 (1)

Weight, g/mol:

748.35198

ΔHf, kcal/mol:

-246.86

Dipole, Da:

6.82

IP(EA), eV:

 -9.06(0.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[3-(benzylamino)-2-[(4-carbamimidoylphenyl)methyl]-3-oxopropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)N2CCN(CC2)C)N(C)C(=O)CC3=CC=CC=C3

DOS

IR

Vibrations