acetic acid;(2S)-2,6-diamino-N-[2-[6-[[(E)-[(1S,2R,3R,6S,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-pyridinyl]-1,3-thiazol-4-yl]hexanamide

C52H81FN8O14S — CID 46893456

About acetic acid;(2S)-2,6-diamino-N-[2-[6-[[(E)-[(1S,2R,3R,6S,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-pyridinyl]-1,3-thiazol-4-yl]hexanamide

acetic acid;(2S)-2,6-diamino-N-[2-[6-[[(E)-[(1S,2R,3R,6S,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-pyridinyl]-1,3-thiazol-4-yl]hexanamide (PubChem CID 46893456) has the molecular formula C52H81FN8O14S and a molecular weight of 1093.33 g/mol. Its IUPAC name is acetic acid;(2S)-2,6-diamino-N-[2-[6-[[(E)-[(1S,2R,3R,6S,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-pyridinyl]-1,3-thiazol-4-yl]hexanamide.

Molecular Properties

• Compound Name: acetic acid;(2S)-2,6-diamino-N-[2-[6-[[(E)-[(1S,2R,3R,6S,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-pyridinyl]-1,3-thiazol-4-yl]hexanamide
• PubChem CID: 46893456
• Molecular Formula: C52H81FN8O14S
• Molecular Weight: 1093.33 g/mol
• Exact Mass: 1092.56
• IUPAC Name: acetic acid;(2S)-2,6-diamino-N-[2-[6-[[(E)-[(1S,2R,3R,6S,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-pyridinyl]-1,3-thiazol-4-yl]hexanamide
• SMILES: CC(=O)O.CCC(=O)/N=C1\[C@H](C)C[C@@]2(C)OC/C(=N/OCc3ccc(-c4nc(NC(=O)[C@@H](N)CCCCN)cs4)cn3)CO[C@@H]([C@H]1C)[C@](C)(O)[C@@H](CC)OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@H]2O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O
• InChI: InChI=1S/C50H77FN8O12S.C2H4O2/c1-12-36-50(9,65)43-29(5)39(57-38(60)13-2)27(3)21-48(7,42(30(6)41(62)49(8,51)47(64)70-36)71-46-40(61)35(59(10)11)20-28(4)69-46)67-24-33(23-66-43)58-68-25-32-18-17-31(22-54-32)45-56-37(26-72-45)55-44(63)34(53)16-14-15-19-52;1-2(3)4/h17-18,22,26-30,34-36,40,42-43,46,61,65H,12-16,19-21,23-25,52-53H2,1-11H3,(H,55,63);1H3,(H,3,4)/b57-39+,58-33+;/t27-,28-,29+,30+,34+,35+,36-,40-,42-,43+,46+,48-,49+,50-;/m1./s1
• InChIKey: YELQGYGUZMJYOS-QIXHGPKFSA-N
• XLogP: 4.61
• TPSA: 319.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.33
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S)-2,6-diamino-N-[2-[6-[[(E)-[(1S,2R,3R,6S,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-pyridinyl]-1,3-thiazol-4-yl]hexanamide?

The IUPAC name of acetic acid;(2S)-2,6-diamino-N-[2-[6-[[(E)-[(1S,2R,3R,6S,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-pyridinyl]-1,3-thiazol-4-yl]hexanamide (CID 46893456) is acetic acid;(2S)-2,6-diamino-N-[2-[6-[[(E)-[(1S,2R,3R,6S,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-pyridinyl]-1,3-thiazol-4-yl]hexanamide.

What is the SMILES notation for acetic acid;(2S)-2,6-diamino-N-[2-[6-[[(E)-[(1S,2R,3R,6S,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-pyridinyl]-1,3-thiazol-4-yl]hexanamide?

The canonical SMILES for acetic acid;(2S)-2,6-diamino-N-[2-[6-[[(E)-[(1S,2R,3R,6S,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-pyridinyl]-1,3-thiazol-4-yl]hexanamide is CC(=O)O.CCC(=O)/N=C1\[C@H](C)C[C@@]2(C)OC/C(=N/OCc3ccc(-c4nc(NC(=O)[C@@H](N)CCCCN)cs4)cn3)CO[C@@H]([C@H]1C)[C@](C)(O)[C@@H](CC)OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@H]2O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O.

What is the InChIKey of acetic acid;(2S)-2,6-diamino-N-[2-[6-[[(E)-[(1S,2R,3R,6S,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-pyridinyl]-1,3-thiazol-4-yl]hexanamide?

The InChIKey is YELQGYGUZMJYOS-QIXHGPKFSA-N. The full InChI is InChI=1S/C50H77FN8O12S.C2H4O2/c1-12-36-50(9,65)43-29(5)39(57-38(60)13-2)27(3)21-48(7,42(30(6)41(62)49(8,51)47(64)70-36)71-46-40(61)35(59(10)11)20-28(4)69-46)67-24-33(23-66-43)58-68-25-32-18-17-31(22-54-32)45-56-37(26-72-45)55-44(63)34(53)16-14-15-19-52;1-2(3)4/h17-18,22,26-30,34-36,40,42-43,46,61,65H,12-16,19-21,23-25,52-53H2,1-11H3,(H,55,63);1H3,(H,3,4)/b57-39+,58-33+;/t27-,28-,29+,30+,34+,35+,36-,40-,42-,43+,46+,48-,49+,50-;/m1./s1.

What are the key properties of acetic acid;(2S)-2,6-diamino-N-[2-[6-[[(E)-[(1S,2R,3R,6S,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-pyridinyl]-1,3-thiazol-4-yl]hexanamide?

acetic acid;(2S)-2,6-diamino-N-[2-[6-[[(E)-[(1S,2R,3R,6S,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-pyridinyl]-1,3-thiazol-4-yl]hexanamide has a molecular weight of 1093.33 g/mol, XLogP of 4.61, 15 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2S)-2,6-diamino-N-[2-[6-[[(E)-[(1S,2R,3R,6S,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-pyridinyl]-1,3-thiazol-4-yl]hexanamide is sourced from PubChem (CID 46893456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).