Geometry & MOs

Info

ID:

215558

PubChem CID:

85084903

Reduced:

S3O9N16C42H62 (1)

Stoich.:

A3B9C16D42E62 (1)

Weight, g/mol:

1031.562644

ΔHf, kcal/mol:

-289.26

Dipole, Da:

8.36

IP(EA), eV:

 -7.72(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[(2-acetamido-3-cyclohexylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]-N-[1-[2-[[1-[(1-amino-2-methyl-1-oxopentan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-3-phenylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

CCC(C(=O)NCCC1=NC(=CS1)C2=NC(=CS2)C(=O)NCCC[S+](C)C)NC(=O)C(C)C(C(C)NC(=O)C(C(C3=C[N-]C=N3)O)NC(=O)C4=C(C(=NC(=N4)C(CC(=O)N)NCC(C(=O)N)N)N)C)O

DOS

IR

Vibrations