Geometry & MOs

Info

ID:

299805

PubChem CID:

117695696

Reduced:

O8N9C61H93 (1)

Stoich.:

A8B9C61D93 (1)

Weight, g/mol:

1119.652111

ΔHf, kcal/mol:

-431.79

Dipole, Da:

6.16

IP(EA), eV:

 -8.96(0.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[4-[[(5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N[C@H](C(=O)C1C[C@H](C[C@H]1C(=O)N[C@@H]2CCCC3=CC=CC=C23)NC(=O)CCCCCCCCC(=O)N[C@H]4C[C@H](N(C4)C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C)NC)C(=O)N[C@@H]5CCCC6=CC=CC=C56)C(C)(C)C)NC

DOS

IR

Vibrations