Geometry & MOs

Info

ID:	340058
PubChem CID:	127262067
Reduced:	O6N7C27H35 (1)
Stoich.:	A6B7C27D35 (1)
Weight, g/mol:	645.30233
ΔH_f, kcal/mol:	-213.49
Dipole, Da:	8.19
IP(EA), eV:	-9.16(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-(N-[(2S)-2-[[2-[[(2R)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]-4-nitroanilino)-5-(diaminomethylideneamino)pentanamide

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C1C[C@H](N(C1)C(=O)[C@@H](CC2=CC=CC=C2)N)C(=O)N(C3=CC(=C(C=C3)O)C(=O)O)[C@@H](CCCN=C(N)N)C(=O)N

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C1C[C@H](N(C1)C(=O)[C@@H](CC2=CC=CC=C2)N)C(=O)N(C3=CC(=C(C=C3)O)C(=O)O)[C@@H](CCCN=C(N)N)C(=O)N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):