Geometry & MOs

Info

ID:

223231

PubChem CID:

85334718

Reduced:

PN13O14C61H90 (1)

Stoich.:

AB13C14D61E90 (1)

Weight, g/mol:

1334.796895

ΔHf, kcal/mol:

-575.72

Dipole, Da:

14.63

IP(EA), eV:

 -7.72(-0.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6C(C(C(=C(C7C(C(C(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)C)N6)CCC(=O)N)(C)CC(=O)N)CC(=O)N)C)O

DOS

IR

Vibrations