Geometry & MOs

Info

ID:	15751
PubChem CID:	449466
Reduced:	S2N9O10C27H41 (1)
Stoich.:	A2B9C10D27E41 (1)
Weight, g/mol:	715.241781
ΔH_f, kcal/mol:	-369.75
Dipole, Da:	7.42
IP(EA), eV:	-9.74(-1.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-amino-5-[[(4R,23R)-4-[[(4S)-4-amino-4-carboxybutanoyl]amino]-5,8,19,22-tetraoxo-1,2-dithia-6,9,13,18,21-pentazacyclotetracosa-6,9,20-trien-23-yl]amino]-5-oxopentanoic acid

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

C1CCNC(=O)C=NC(=O)[C@H](CSSC[C@@H](C(=O)N=CC(=O)N=CCCNC1)NC(=O)CC[C@@H](C(=O)O)N)NC(=O)CC[C@@H](C(=O)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

C1CCNC(=O)C=NC(=O)[C@H](CSSC[C@@H](C(=O)N=CC(=O)N=CCCNC1)NC(=O)CC[C@@H](C(=O)O)N)NC(=O)CC[C@@H](C(=O)O)N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):