Geometry & MOs

Info

ID:

164327

PubChem CID:

74382901

Reduced:

S2O13N18C56H86 (1)

Stoich.:

A2B13C18D56E86 (1)

Weight, g/mol:

891.390887

ΔHf, kcal/mol:

-537.66

Dipole, Da:

7.43

IP(EA), eV:

 -8.94(-0.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CS)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CS)N

DOS

IR

Vibrations