Geometry & MOs

Info

ID:

47558

PubChem CID:

10534340

Reduced:

N8O9C24H43 (2)

Stoich.:

A8B9C24D43 (2)

Weight, g/mol:

1183.591361

ΔHf, kcal/mol:

-858.98

Dipole, Da:

8.47

IP(EA), eV:

 -9.4(-0.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[(2S)-6-[[3-[[(5S)-5-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]amino]-3-oxopropanoyl]amino]-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]acetic acid

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)CN

DOS

IR

Vibrations