Geometry & MOs

Info

ID:

223301

PubChem CID:

85334830

Reduced:

N20O22C67H120 (1)

Stoich.:

A20B22C67D120 (1)

Weight, g/mol:

1560.887543

ΔHf, kcal/mol:

-1083.18

Dipole, Da:

7.54

IP(EA), eV:

 -9.6(-0.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[6-amino-2-[[5-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations