Geometry & MOs

Info

ID:

224192

PubChem CID:

85339855

Reduced:

O16N19C56H99 (1)

Stoich.:

A16B19C56D99 (1)

Weight, g/mol:

1293.686341

ΔHf, kcal/mol:

-784.51

Dipole, Da:

6.88

IP(EA), eV:

 -9.0(-0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[1-[4-amino-2-[[2-[[2-[[2-[[1-[2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)N)NC(=O)C(CC1=CN=CN1)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)N

DOS

IR

Vibrations