Geometry & MOs

Info

ID:

161629

PubChem CID:

57392181

Reduced:

N15O17C62H85 (1)

Stoich.:

A15B17C62D85 (1)

Weight, g/mol:

1449.729251

ΔHf, kcal/mol:

-739.32

Dipole, Da:

5.87

IP(EA), eV:

 -8.5(-0.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(2S)-2-[[(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-azaniumyl-4-(naphthalen-1-ylmethylamino)-4-oxobutanoyl]amino]hexanoyl]amino]-4-carboxylatobutanoyl]amino]propanoyl]amino]-4-(methylamino)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-4-(4-azaniumylbutylamino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)N

DOS

IR

Vibrations