Geometry & MOs

Info

ID:

190916

PubChem CID:

78076273

Reduced:

O23N48C111H196 (1)

Stoich.:

A23B48C111D196 (1)

Weight, g/mol:

1405.735399

ΔHf, kcal/mol:

-969.22

Dipole, Da:

9.71

IP(EA), eV:

 -8.97(-0.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[[1-[[1-[[1-[[1-[[1-[[4-amino-1-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N

DOS

IR

Vibrations