Geometry & MOs

Info

ID:

223282

PubChem CID:

85334792

Reduced:

N19O22C60H105 (1)

Stoich.:

A19B22C60D105 (1)

Weight, g/mol:

1449.692215

ΔHf, kcal/mol:

-1107.42

Dipole, Da:

11.36

IP(EA), eV:

 -9.66(-0.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[[1-[[1-[2-[[1-[2-[[1-[[4-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)CN

DOS

IR

Vibrations