Geometry & MOs

Info

ID:

313413

PubChem CID:

126614561

Reduced:

SN4H26C40 (1)

Stoich.:

AB4C26D40 (1)

Weight, g/mol:

1421.861937

ΔHf, kcal/mol:

211.32

Dipole, Da:

1.47

IP(EA), eV:

 -8.19(-1.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-acetamido-2-(1H-indol-3-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[2-[2-[2-[[2-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethyl]-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-4-methylpentanamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC4=C(C=C3)C5=C(C=C4)C=CC6=C5NC(S6)C7=CC8=CC=CC=C8C=C7)C9=CC=CC=C9

DOS

IR

Vibrations