Geometry & MOs

Info

ID:

215436

PubChem CID:

85084730

Reduced:

S2N9O12C39H61 (1)

Stoich.:

A2B9C12D39E61 (1)

Weight, g/mol:

911.52691

ΔHf, kcal/mol:

-570.91

Dipole, Da:

11.3

IP(EA), eV:

 -9.28(-0.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[2-[[2-[[2-[[4-(2-adamantylmethylamino)-2-[(2-amino-4-methylpentyl)amino]-4-oxobutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CO)C(=O)NCC(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(CS)C(=O)O)NC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CS)N

DOS

IR

Vibrations