Geometry & MOs

Info

ID:

310446

PubChem CID:

126580465

Reduced:

S2N12O15C45H68 (1)

Stoich.:

A2B12C15D45E68 (1)

Weight, g/mol:

1739.691957

ΔHf, kcal/mol:

-668.62

Dipole, Da:

7.86

IP(EA), eV:

 -9.09(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S)-5-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[2-[[(2S)-1-[[2-[[2-[[2-[[(2S)-1-amino-6-[(2-aminooxyacetyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-(2-aminophenyl)-1-oxopent-4-en-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C=O)NC(=O)C

DOS

IR

Vibrations