Geometry & MOs

Info

ID:

435308

PubChem CID:

135189121

Reduced:

N12O31C105H150 (1)

Stoich.:

A12B31C105D150 (1)

Weight, g/mol:

964.345042

ΔHf, kcal/mol:

-1290.83

Dipole, Da:

10.01

IP(EA), eV:

 -8.49(-0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(1S)-2-[4-[[4-[(4-aminobenzoyl)amino]-7-[4-[(2S)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]anilino]-7-oxoheptanoyl]amino]phenyl]-1-carboxyethyl]carbamoylamino]pentanedioic acid

Drug info:

PubChemData

Smile

CC1=CN2[C@@H](C1)[C@@H](N(C3=CC(=C(C=C3C2=O)OC)OCCCCCOC4=C(C=C5C(=C4)N([C@H]([C@@H]6CC(=CN6C5=O)C)O)C(=O)OCC7=CC=C(C=C7)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN8C(=O)CC(C8=O)C9CCCCCCC9)OC)C(=O)OCC1=CC=C(C=C1)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)CCOCCOC)O

DOS

IR

Vibrations