Geometry & MOs

Info

ID:

215691

PubChem CID:

85085092

Reduced:

N11O22C50H83 (1)

Stoich.:

A11B22C50D83 (1)

Weight, g/mol:

1192.472175

ΔHf, kcal/mol:

-1072.13

Dipole, Da:

7.27

IP(EA), eV:

 -9.92(0.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-[methyl(naphthalene-2-carbonyl)amino]acetyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(C)C(=O)NC(C(C)OC1C(C(C(C(O1)CO)O)OC2C(C(C(C(O2)CO)O)O)NC(=O)C)NC(=O)C)C(=O)NC(C(C)C)C(=O)NCC(=O)N3CCCC3C(=O)NCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C

DOS

IR

Vibrations