Geometry & MOs

Info

ID:

17553

PubChem CID:

504390

Reduced:

N12O22C55H82 (1)

Stoich.:

A12B22C55D82 (1)

Weight, g/mol:

1262.566662

ΔHf, kcal/mol:

-1018.07

Dipole, Da:

15.41

IP(EA), eV:

 -9.23(-1.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(3S)-1-[[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CCC[C@@H](C(=O)C(=O)NCC(=O)N[C@@H](C(C)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CO)C(=O)N)NC(=O)C2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C

DOS

IR

Vibrations