Geometry & MOs

Info

ID:

223074

PubChem CID:

85334476

Reduced:

SN13O16C50H75 (1)

Stoich.:

AB13C16D50E75 (1)

Weight, g/mol:

1147.598572

ΔHf, kcal/mol:

-702.31

Dipole, Da:

12.98

IP(EA), eV:

 -8.99(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)O)N

DOS

IR

Vibrations