Geometry & MOs

Info

ID:

437144

PubChem CID:

135215188

Reduced:

N3O5C13H25 (2)

Stoich.:

A3B5C13D25 (2)

Weight, g/mol:

1264.779496

ΔHf, kcal/mol:

-404.54

Dipole, Da:

4.77

IP(EA), eV:

 -8.91(-0.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-[[5-(carbamoylamino)-2-[[(2S)-2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

Drug info:

PubChemData

Smile

CC(=O)CCOCCOCCOCCOCNCC(CCCCN)NCC1=CN(N=N1)C2[C@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O

DOS

IR

Vibrations