Geometry & MOs

Info

ID:

223149

PubChem CID:

85334594

Reduced:

S2N13O14C56H89 (1)

Stoich.:

A2B13C14D56E89 (1)

Weight, g/mol:

1238.490738

ΔHf, kcal/mol:

-676.11

Dipole, Da:

13.25

IP(EA), eV:

 -9.08(-0.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[6-amino-2-[2-[2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[(2-amino-3-methyl-3-sulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]propanoylamino]hexanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)N1CCCC1C(=O)O)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C3CCCN3C(=O)C(C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CS)NC(=O)C(CS)NC(=O)C(CCCCN)N

DOS

IR

Vibrations