Geometry & MOs

Info

ID:

16660

PubChem CID:

474468

Reduced:

O9N11C51H69 (1)

Stoich.:

A9B11C51D69 (1)

Weight, g/mol:

979.527973

ΔHf, kcal/mol:

-356.54

Dipole, Da:

5.4

IP(EA), eV:

 -9.13(-1.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(5S)-5-[[(2S,3S)-2-[[(2S,3R)-3-hydroxy-2-(quinoline-2-carbonylamino)butanoyl]amino]-3-methylpentanoyl]amino]-2-(naphthalen-2-ylmethyl)-4-oxononanoyl]amino]pentanediamide

Drug info:

PubChemData

Smile

CCCC[C@@H](C(=O)CC(CC1=CC2=CC=CC=C2C=C1)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)C3=NC4=CC=CC=C4C=C3

DOS

IR

Vibrations