Geometry & MOs

Info

ID:

47570

PubChem CID:

10534481

Reduced:

NO4C43H62 (2)

Stoich.:

AB4C43D62 (2)

Weight, g/mol:

1313.79656

ΔHf, kcal/mol:

-351.48

Dipole, Da:

2.28

IP(EA), eV:

 -8.38(-0.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S)-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CCCCCCCCCCCC1(OCCO1)C2=CC3=C(C=C2)N(C4=C3C=C(C=C4)C5(OCCO5)CCCCCCCCCCC)CC#CC#CCN6C7=C(C=C(C=C7)C8(OCCO8)CCCCCCCCCCC)C9=C6C=CC(=C9)C1(OCCO1)CCCCCCCCCCC

DOS

IR

Vibrations