Geometry & MOs

Info

ID:

223292

PubChem CID:

85334811

Reduced:

SN18O18C67H116 (1)

Stoich.:

AB18C18D67E116 (1)

Weight, g/mol:

1494.840593

ΔHf, kcal/mol:

-897.65

Dipole, Da:

13.78

IP(EA), eV:

 -8.73(-0.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O)N

DOS

IR

Vibrations