Geometry & MOs

Info

ID:

215580

PubChem CID:

85084933

Reduced:

O10N15C51H71 (1)

Stoich.:

A10B15C51D71 (1)

Weight, g/mol:

1053.634838

ΔHf, kcal/mol:

-354.29

Dipole, Da:

8.42

IP(EA), eV:

 -8.46(-0.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-amino-N-[1-[3-[1-[3-[2-[2-amino-5-(diaminomethylideneamino)pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-1-oxopropan-2-yl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)N(C)C(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)CN)NC(=O)NNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)NCCC3=CNC4=CC=CC=C43

DOS

IR

Vibrations