Geometry & MOs

Info

ID:

53980

PubChem CID:

14718486

Reduced:

O9N12C45H64 (1)

Stoich.:

A9B12C45D64 (1)

Weight, g/mol:

1180.650548

ΔHf, kcal/mol:

-366.82

Dipole, Da:

15.56

IP(EA), eV:

 -8.84(-0.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid

Drug info:

PubChemData

Smile

CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)C)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC=C4)C(=O)O)NC(=O)C(CCCN=C(N)N)N

DOS

IR

Vibrations