Geometry & MOs

Info

ID:

56998

PubChem CID:

22395198

Reduced:

S2O13N16C56H78 (1)

Stoich.:

A2B13C16D56E78 (1)

Weight, g/mol:

1162.480054

ΔHf, kcal/mol:

-517.19

Dipole, Da:

14.72

IP(EA), eV:

 -8.8(-0.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[2-[[5-amino-2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Drug info:

PubChemData

Smile

C1CC(NC1)C(=O)NC(CS)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)NC(CCC(=O)N)C(=O)NC(CC4=CC=CC=C4)C(=O)N5CCCC5C(=O)NC(CCCN=C(N)N)C(=O)NC(CS)C(=O)NC(CC6=CC=C(C=C6)O)C(=O)O

DOS

IR

Vibrations