Geometry & MOs

Info

ID:

215695

PubChem CID:

85085103

Reduced:

SN14O15C54H92 (1)

Stoich.:

AB14C15D54E92 (1)

Weight, g/mol:

1209.533589

ΔHf, kcal/mol:

-789.93

Dipole, Da:

3.93

IP(EA), eV:

 -8.91(0.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)N1CCCC1C(=O)NC(CCC(=O)N)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CS)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(C)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)CN

DOS

IR

Vibrations