Geometry & MOs

Info

ID:

223096

PubChem CID:

85334504

Reduced:

S2N13O13C51H91 (1)

Stoich.:

A2B13C13D51E91 (1)

Weight, g/mol:

1160.584108

ΔHf, kcal/mol:

-676.36

Dipole, Da:

10.95

IP(EA), eV:

 -8.9(-0.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[[2-[[2-[[2-[[2-[[2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NC(CS)C(=O)NC(C(C)CC)C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CS)NC(=O)C(CC(C)C)NC(=O)C1CCCN1

DOS

IR

Vibrations