Geometry & MOs

Info

ID:

223135

PubChem CID:

85334567

Reduced:

N16O18C51H86 (1)

Stoich.:

A16B18C51D86 (1)

Weight, g/mol:

1214.669946

ΔHf, kcal/mol:

-861.98

Dipole, Da:

11.63

IP(EA), eV:

 -9.18(-0.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[1-[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)O)N

DOS

IR

Vibrations