Geometry & MOs

Info

ID:

179059

PubChem CID:

76427936

Reduced:

O25N30C136H230 (1)

Stoich.:

A25B30C136D230 (1)

Weight, g/mol:

1773.98044

ΔHf, kcal/mol:

-1272.25

Dipole, Da:

10.78

IP(EA), eV:

 -8.97(-0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-[[6-amino-1-[[1-[[6-amino-1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]-[2-[[1-[6-amino-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methyl-1-oxopentan-2-yl]-1-[6-amino-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]hexanoyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)N(C(CCCCN)C=O)C(=O)C(C(C)CC)NC(=O)C(CCCCN)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCCCN)N(C(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(CCCCN)NC(=O)C)C(=O)C(CC(C)C)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C)NC(=O)C(CCCCN)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CCCCN)N(C(=O)C(CC(C)C)NC(=O)C5CCCN5C(=O)C(CCCCN)NC(=O)C)C(=O)C(CC(C)C)NC(=O)C6CCCN6C(=O)C(CCCCN)NC(=O)C

DOS

IR

Vibrations