Geometry & MOs

Info

ID:

340020

PubChem CID:

127262029

Reduced:

N7O8C22H31 (1)

Stoich.:

A7B8C22D31 (1)

Weight, g/mol:

555.312895

ΔHf, kcal/mol:

-259.15

Dipole, Da:

7.98

IP(EA), eV:

 -9.91(-1.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[[(2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]-[(2S)-1-amino-1-oxopropan-2-yl]amino]pentanoic acid

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N(C2=CC=C(C=C2)[N+](=O)[O-])[C@@H](C)C(=O)N)NC(=O)CN

DOS

IR

Vibrations