Geometry & MOs

Info

ID:

223095

PubChem CID:

85334503

Reduced:

N11O19C51H87 (1)

Stoich.:

A11B19C51D87 (1)

Weight, g/mol:

1157.630072

ΔHf, kcal/mol:

-919.02

Dipole, Da:

2.92

IP(EA), eV:

 -7.43(-0.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[2-[[2-[[3-carboxy-2-[[2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CCC(=O)O)N

DOS

IR

Vibrations