Geometry & MOs

Info

ID:	45264
PubChem CID:	10510327
Reduced:	N5O5C29H36 (2)
Stoich.:	A5B5C29D36 (2)
Weight, g/mol:	1075.41164
ΔH_f, kcal/mol:	-334.67
Dipole, Da:	8.93
IP(EA), eV:	-8.7(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-16-benzyl-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid

Drug info:

PubChemData

Smile

CC[C@H](C)[C@H]1C(=O)N[C@H]2C[C@@]3([C@@H]4N(C2=O)[C@H](C(=O)N4C5=CC=CC=C53)CC6=CC=C(C=C6)O)N7[C@@H]8[C@@](C[C@H](N8)C(=O)N[C@H](C(=O)N9CCC[C@H]9C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N1)C(C)C)[C@@H](C)CC)(C1=CC=CC=C17)O

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

CC[C@H](C)[C@H]1C(=O)N[C@H]2C[C@@]3([C@@H]4N(C2=O)[C@H](C(=O)N4C5=CC=CC=C53)CC6=CC=C(C=C6)O)N7[C@@H]8[C@@](C[C@H](N8)C(=O)N[C@H](C(=O)N9CCC[C@H]9C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N1)C(C)C)[C@@H](C)CC)(C1=CC=CC=C17)O

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

CC[C@H](C)[C@H]1C(=O)N[C@H]2C[C@@]3([C@@H]4N(C2=O)[C@H](C(=O)N4C5=CC=CC=C53)CC6=CC=C(C=C6)O)N7[C@@H]8[C@@](C[C@H](N8)C(=O)N[C@H](C(=O)N9CCC[C@H]9C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N1)C(C)C)[C@@H](C)CC)(C1=CC=CC=C17)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):