Geometry & MOs

Info

ID:

223063

PubChem CID:

85334383

Reduced:

N14O15C48H82 (1)

Stoich.:

A14B15C48D82 (1)

Weight, g/mol:

1095.499393

ΔHf, kcal/mol:

-732.98

Dipole, Da:

4.77

IP(EA), eV:

 -9.33(0.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)N)C(=O)NC(C)C(=O)NC(C(C)CC)C(=O)O)N

DOS

IR

Vibrations