Geometry & MOs

Info

ID:

328574

PubChem CID:

126725427

Reduced:

O7N9C62H83 (1)

Stoich.:

A7B9C62D83 (1)

Weight, g/mol:

1101.588545

ΔHf, kcal/mol:

-288.85

Dipole, Da:

1.93

IP(EA), eV:

 -9.19(-0.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-N-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-2-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfanylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

CC[C@H](C1=CC=CC=C1)N(CC2=CC=C(C=C2)C(=O)N[C@H]3C[C@H](N(C3)C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C)NC)C(=O)N[C@@H]4CCCC5=CC=CC=C45)C(=O)[C@@H]6CC7=CC=CC=C7CN6C(=O)C(C(C)(C)C)NC(=O)[C@H](C)NC

DOS

IR

Vibrations