Geometry & MOs

Info

ID:

425651

PubChem CID:

135127129

Reduced:

N12O23C180H280 (1)

Stoich.:

A12B23C180D280 (1)

Weight, g/mol:

450.28422

ΔHf, kcal/mol:

-1077.96

Dipole, Da:

23.59

IP(EA), eV:

 -8.36(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (2S)-6-(methylamino)-2-[[(2S)-6-(methylamino)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate

Drug info:

PubChemData

Smile

CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(C)CC(=O)NCCCC[C@H](C(=O)N[C@H](CCCCCNC(=O)/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(CCCC2(C)C)C)C(=O)NCCCOCCOCCOCCCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](CCCCNC(=O)/C=C(\C)/C=C/C=C(\C)/C=C/C3=C(CCCC3(C)C)C)NC(=O)[C@@H](CCCCCNC(=O)/C=C(\C)/C=C/C=C(\C)/C=C/C4=C(CCCC4(C)C)C)NC(=O)/C=C(\C)/C=C/C=C(\C)/C=C/C5=C(CCCC5(C)C)C)NC(=O)/C=C(\C)/C=C/C=C(\C)/C=C/C6=C(CCCC6(C)C)C)/C

DOS

IR

Vibrations