Geometry & MOs

Info

ID:

223190

PubChem CID:

85334659

Reduced:

N9O13C60H75 (1)

Stoich.:

A9B13C60D75 (1)

Weight, g/mol:

1287.61761

ΔHf, kcal/mol:

-363.72

Dipole, Da:

5.75

IP(EA), eV:

 -8.06(-1.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Drug info:

PubChemData

Smile

CCCCCCN1C(=O)C2=C(C3=NC2=C(C1=O)C4=NC(=CC5=C(C(=C(N5)C=C6C(=C(C(=C3)N6)CC)C)CC)C)C(C4CCC(=O)NC7=CC=C(C=C7)CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)C)C

DOS

IR

Vibrations