Geometry & MOs

Info

ID:

15728

PubChem CID:

448127

Reduced:

PN13O13C44H72 (1)

Stoich.:

AB13C13D44E72 (1)

Weight, g/mol:

1021.511016

ΔHf, kcal/mol:

-638.32

Dipole, Da:

22.16

IP(EA), eV:

 -9.25(-0.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[[(2S)-1-[(2S)-2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl] dihydrogen phosphate

Drug info:

PubChemData

Smile

C[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)N

DOS

IR

Vibrations