Geometry & MOs

Info

ID:

223232

PubChem CID:

85334719

Reduced:

SO13N20C59H106 (1)

Stoich.:

AB13C20D59E106 (1)

Weight, g/mol:

1336.768765

ΔHf, kcal/mol:

-618.4

Dipole, Da:

7.37

IP(EA), eV:

 -8.83(0.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations