Geometry & MOs

Info

ID:

223207

PubChem CID:

85334685

Reduced:

S4O15N16C53H82 (1)

Stoich.:

A4B15C16D53E82 (1)

Weight, g/mol:

1311.605507

ΔHf, kcal/mol:

-650.53

Dipole, Da:

4.65

IP(EA), eV:

 -9.13(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[4-amino-2-[[4-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-[[1-[[1-[2-[[1-[[5-amino-1-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC(C)C(C(=O)N1CCCC1C(=O)NCC(=O)NC(CS)C(=O)NC(CC2=CN=CN2)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)O)NC(=O)C(CS)NC(=O)C(CC3=CC=CC=C3)NC(=O)CNC(=O)C(C)NC(=O)C(CS)N

DOS

IR

Vibrations