Geometry & MOs

Info

ID:

53713

PubChem CID:

14717793

Reduced:

O13N17C55H75 (1)

Stoich.:

A13B17C55D75 (1)

Weight, g/mol:

1181.573026

ΔHf, kcal/mol:

-495.42

Dipole, Da:

15.96

IP(EA), eV:

 -8.98(-0.65)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-4-[[(2S)-1-[[2-[[(2S)-1-[[(1S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-4-(diaminomethylideneamino)butyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CCCN=C(N)N)N1CCCC1C(=O)NCC(=O)N)NC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC(=O)O)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6

DOS

IR

Vibrations