Geometry & MOs

Info

ID:

54154

PubChem CID:

14720411

Reduced:

SN5O6C30H43 (1)

Stoich.:

AB5C6D30E43 (1)

Weight, g/mol:

1224.575

ΔHf, kcal/mol:

-240.67

Dipole, Da:

2.95

IP(EA), eV:

 -9.63(-0.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[1-[2-[2-[[2-[[2-[[1-[1-[2-amino-6-(pyridine-3-carbonylamino)hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)NCCCCC(C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCCN)C=O)NC(=O)C

DOS

IR

Vibrations