Geometry & MOs

Info

ID:

215747

PubChem CID:

85085188

Reduced:

SO15N17C64H97 (1)

Stoich.:

AB15C17D64E97 (1)

Weight, g/mol:

1382.778267

ΔHf, kcal/mol:

-650.75

Dipole, Da:

5.59

IP(EA), eV:

 -9.25(-0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[2-[[2-[[1-[2-[[2-[[1-[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]butanedioic acid

Drug info:

PubChemData

Smile

CCCCCCN1C(=O)CC(C1=O)SCC(C(=O)NC(CCCN=C(N)N)C(=O)N2CCCC2C(=O)N3CC(CC3C(=O)NCC(=O)NC(CC4=CC=CC=C4)C(=O)NC(CO)C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)O)O)N

DOS

IR

Vibrations