Geometry & MOs

Info

ID:

223272

PubChem CID:

85334773

Reduced:

SN16O20C61H100 (1)

Stoich.:

AB16C20D61E100 (1)

Weight, g/mol:

1410.761949

ΔHf, kcal/mol:

-960.36

Dipole, Da:

15.87

IP(EA), eV:

 -8.88(-0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[2-[[1-[4-amino-2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[1-[[6-amino-1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(C(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)N2CCCC2C(=O)NC(C(C)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)O)N

DOS

IR

Vibrations