Geometry & MOs

Info

ID:

432419

PubChem CID:

135172552

Reduced:

SN16O19C94H120 (1)

Stoich.:

AB16C19D94E120 (1)

Weight, g/mol:

1690.821772

ΔHf, kcal/mol:

-649.99

Dipole, Da:

25.92

IP(EA), eV:

 -6.3(-1.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[1-[[(2S)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-methylamino]acetyl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CCCC[C@H]1C(=O)N(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSCC(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)CC2=CC=CC=C2)C)CC3=CC=CC=C3)C(=O)NCC(=O)N)CC(C)C)CCC4=CC=C(C=C4)O)CC5=CNC6=CC=CC=C65)C)CC7=CC=C(C=C7)O)CC8=CC=CC=C8)C)C(C)C)CC(=O)O)C

DOS

IR

Vibrations