(2S)-2-amino-N-[6-[4-[[(E)-[(1R,3R,8R,9R,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]-1,3-thiazol-2-yl]-2-pyridinyl]propanamide

C47H70FN7O12S — CID 25230025

About (2S)-2-amino-N-[6-[4-[[(E)-[(1R,3R,8R,9R,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]-1,3-thiazol-2-yl]-2-pyridinyl]propanamide

(2S)-2-amino-N-[6-[4-[[(E)-[(1R,3R,8R,9R,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]-1,3-thiazol-2-yl]-2-pyridinyl]propanamide (PubChem CID 25230025) has the molecular formula C47H70FN7O12S and a molecular weight of 976.18 g/mol. Its IUPAC name is (2S)-2-amino-N-[6-[4-[[(E)-[(1R,3R,8R,9R,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]-1,3-thiazol-2-yl]-2-pyridinyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[6-[4-[[(E)-[(1R,3R,8R,9R,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]-1,3-thiazol-2-yl]-2-pyridinyl]propanamide
• PubChem CID: 25230025
• Molecular Formula: C47H70FN7O12S
• Molecular Weight: 976.18 g/mol
• Exact Mass: 975.48
• IUPAC Name: (2S)-2-amino-N-[6-[4-[[(E)-[(1R,3R,8R,9R,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]-1,3-thiazol-2-yl]-2-pyridinyl]propanamide
• SMILES: CCC(=O)/N=C1\[C@H](C)CC2(C)OC/C(=N/OCc3csc(-c4cccc(NC(=O)[C@H](C)N)n4)n3)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/C47H70FN7O12S/c1-13-33-47(10,61)40-26(5)36(53-35(56)14-2)24(3)19-45(8,39(27(6)38(58)46(9,48)44(60)66-33)67-43-37(57)32(55(11)12)18-25(4)65-43)63-21-29(20-62-40)54-64-22-30-23-68-42(50-30)31-16-15-17-34(51-31)52-41(59)28(7)49/h15-17,23-28,32-33,37,39-40,43,57,61H,13-14,18-22,49H2,1-12H3,(H,51,52,59)/b53-36+,54-29+/t24-,25-,26+,27+,28+,32+,33-,37-,39-,40-,43+,45?,46?,47?/m1/s1
• InChIKey: VEUJJINJMZNSTE-JVELDSOQSA-N
• XLogP: 4.41
• TPSA: 255.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	976.18
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'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 (2S)-2-amino-N-[6-[4-[[(E)-[(1R,3R,8R,9R,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]-1,3-thiazol-2-yl]-2-pyridinyl]propanamide?

The IUPAC name of (2S)-2-amino-N-[6-[4-[[(E)-[(1R,3R,8R,9R,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]-1,3-thiazol-2-yl]-2-pyridinyl]propanamide (CID 25230025) is (2S)-2-amino-N-[6-[4-[[(E)-[(1R,3R,8R,9R,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]-1,3-thiazol-2-yl]-2-pyridinyl]propanamide.

What is the SMILES notation for (2S)-2-amino-N-[6-[4-[[(E)-[(1R,3R,8R,9R,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]-1,3-thiazol-2-yl]-2-pyridinyl]propanamide?

The canonical SMILES for (2S)-2-amino-N-[6-[4-[[(E)-[(1R,3R,8R,9R,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]-1,3-thiazol-2-yl]-2-pyridinyl]propanamide is CCC(=O)/N=C1\[C@H](C)CC2(C)OC/C(=N/OCc3csc(-c4cccc(NC(=O)[C@H](C)N)n4)n3)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 (2S)-2-amino-N-[6-[4-[[(E)-[(1R,3R,8R,9R,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]-1,3-thiazol-2-yl]-2-pyridinyl]propanamide?

The InChIKey is VEUJJINJMZNSTE-JVELDSOQSA-N. The full InChI is InChI=1S/C47H70FN7O12S/c1-13-33-47(10,61)40-26(5)36(53-35(56)14-2)24(3)19-45(8,39(27(6)38(58)46(9,48)44(60)66-33)67-43-37(57)32(55(11)12)18-25(4)65-43)63-21-29(20-62-40)54-64-22-30-23-68-42(50-30)31-16-15-17-34(51-31)52-41(59)28(7)49/h15-17,23-28,32-33,37,39-40,43,57,61H,13-14,18-22,49H2,1-12H3,(H,51,52,59)/b53-36+,54-29+/t24-,25-,26+,27+,28+,32+,33-,37-,39-,40-,43+,45?,46?,47?/m1/s1.

What are the key properties of (2S)-2-amino-N-[6-[4-[[(E)-[(1R,3R,8R,9R,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]-1,3-thiazol-2-yl]-2-pyridinyl]propanamide?

(2S)-2-amino-N-[6-[4-[[(E)-[(1R,3R,8R,9R,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]-1,3-thiazol-2-yl]-2-pyridinyl]propanamide has a molecular weight of 976.18 g/mol, XLogP of 4.41, 11 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[6-[4-[[(E)-[(1R,3R,8R,9R,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]-1,3-thiazol-2-yl]-2-pyridinyl]propanamide is sourced from PubChem (CID 25230025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).