Geometry & MOs

Info

ID:

161417

PubChem CID:

57391612

Reduced:

O15N17C85H113 (1)

Stoich.:

A15B17C85D113 (1)

Weight, g/mol:

792.311892

ΔHf, kcal/mol:

-601.67

Dipole, Da:

8.47

IP(EA), eV:

 -8.84(-0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(Z)-[7-[(8Z)-8-[[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

Drug info:

PubChemData

Smile

CN1[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C1=O)CC2=CC=C(C=C2)O)CC3=CC4=CC=CC=C4C=C3)CCCNC(=N)N)CCCNC(=O)CCCCCCCCCCCC(=O)NCCC[C@@H]5C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N5C)CC6=CC=C(C=C6)O)CC7=CC8=CC=CC=C8C=C7)CCCNC(=O)N

DOS

IR

Vibrations