Geometry & MOs

Info

ID:

48775

PubChem CID:

11528318

Reduced:

S2N23O25C74H121 (1)

Stoich.:

A2B23C25D74E121 (1)

Weight, g/mol:

1836.262525

ΔHf, kcal/mol:

-1051.98

Dipole, Da:

13.79

IP(EA), eV:

 -8.62(-1.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethyl]amino]propanoylamino]ethyl]amino]propanoylamino]ethyl]amino]propanamide

Drug info:

PubChemData

Smile

CC1=C(N=C(N=C1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@H]([C@H](C2=CN=CN2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCNCCCCNN[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)O

DOS

IR

Vibrations