Geometry & MOs

Info

ID:

47544

PubChem CID:

10534058

Reduced:

N7O15C50H83 (1)

Stoich.:

A7B15C50D83 (1)

Weight, g/mol:

1022.451761

ΔHf, kcal/mol:

-710.71

Dipole, Da:

10.09

IP(EA), eV:

 -8.66(-0.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[2-(2-(131I)iodanylphenyl)acetyl]amino]hexyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

Drug info:

PubChemData

Smile

CCOC(=O)CN(CC(=O)OCC)C1=C(C=C(C=C1)NC(=O)CN2CCN(CCN(CCN(CC2)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)OCC(=O)N(C)C(=O)OC(C)(C)C

DOS

IR

Vibrations