Geometry & MOs

Info

ID:

47553

PubChem CID:

10534181

Reduced:

S2N11O12C49H75 (1)

Stoich.:

A2B11C12D49E75 (1)

Weight, g/mol:

1090.562687

ΔHf, kcal/mol:

-549.48

Dipole, Da:

10.86

IP(EA), eV:

 -8.59(-2.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl (3S)-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-1-oxo-1-[[(2S,3R)-1-oxo-1,3-bis(phenylmethoxy)butan-2-yl]amino]-3-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-4-oxobutanoate

Drug info:

PubChemData

Smile

CC[C@H](C)[C@H]1C(=O)N[C@H]2CCC(=O)NCCCC[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CSSC(CC(=O)N[C@@H](C(=O)N1)[C@@H](C)C4=C(C=C(C=C4C)OC)C)(C)C)NC(=O)[C@H](NC2=O)CC(=O)N)C(=O)NCC(=O)N

DOS

IR

Vibrations