Geometry & MOs

Info

ID:

215684

PubChem CID:

85085082

Reduced:

SN14O15C52H90 (1)

Stoich.:

AB14C15D52E90 (1)

Weight, g/mol:

1182.752887

ΔHf, kcal/mol:

-748.82

Dipole, Da:

8.85

IP(EA), eV:

 -8.89(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[7-amino-3-[3-[[3-[[7-amino-3-[3-[[3-[[7-amino-3-(3-aminobutanoylamino)heptanoyl]amino]-4-phenylbutanoyl]amino]butanoylamino]heptanoyl]amino]-4-phenylbutanoyl]amino]butanoylamino]heptanoyl]amino]-4-phenylbutanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(CC1=CN=CN1)NC(=O)C(CCSC)NC(=O)C(C)N

DOS

IR

Vibrations