(2S)-2-amino-N-[6-[4-[[(E)-[(1R,2S,3R,6S,8S,9R,10R,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-5-oxo-17-propanoylimino-4,11-dioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-pyridinyl]-4-methylpentanamide

C51H80FN7O11S — CID 172934545

About (2S)-2-amino-N-[6-[4-[[(E)-[(1R,2S,3R,6S,8S,9R,10R,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-5-oxo-17-propanoylimino-4,11-dioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-pyridinyl]-4-methylpentanamide

(2S)-2-amino-N-[6-[4-[[(E)-[(1R,2S,3R,6S,8S,9R,10R,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-5-oxo-17-propanoylimino-4,11-dioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-pyridinyl]-4-methylpentanamide (PubChem CID 172934545) has the molecular formula C51H80FN7O11S and a molecular weight of 1018.30 g/mol. Its IUPAC name is (2S)-2-amino-N-[6-[4-[[(E)-[(1R,2S,3R,6S,8S,9R,10R,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-5-oxo-17-propanoylimino-4,11-dioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-pyridinyl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[6-[4-[[(E)-[(1R,2S,3R,6S,8S,9R,10R,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-5-oxo-17-propanoylimino-4,11-dioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-pyridinyl]-4-methylpentanamide
• PubChem CID: 172934545
• Molecular Formula: C51H80FN7O11S
• Molecular Weight: 1018.30 g/mol
• Exact Mass: 1017.56
• IUPAC Name: (2S)-2-amino-N-[6-[4-[[(E)-[(1R,2S,3R,6S,8S,9R,10R,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-5-oxo-17-propanoylimino-4,11-dioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-pyridinyl]-4-methylpentanamide
• SMILES: CCC(=O)/N=C1\[C@H](C)C[C@@]2(C)OC/C(=N/OCc3csc(-c4cccc(NC(=O)[C@@H](N)CC(C)C)n4)n3)CC[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/C51H80FN7O11S/c1-14-38-51(11,65)34-20-19-32(58-67-25-33-26-71-46(54-33)36-17-16-18-39(55-36)56-45(63)35(53)21-27(3)4)24-66-49(9,23-28(5)41(30(34)7)57-40(60)15-2)44(31(8)43(62)50(10,52)48(64)69-38)70-47-42(61)37(59(12)13)22-29(6)68-47/h16-18,26-31,34-35,37-38,42-44,47,61-62,65H,14-15,19-25,53H2,1-13H3,(H,55,56,63)/b57-41+,58-32+/t28-,29-,30-,31+,34-,35+,37+,38-,42-,43?,44-,47+,49-,50+,51+/m1/s1
• InChIKey: NCSUDQGOKIRQSJ-SIHHVAISSA-N
• XLogP: 6.24
• TPSA: 249.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.30
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'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,2S,3R,6S,8S,9R,10R,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-5-oxo-17-propanoylimino-4,11-dioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-pyridinyl]-4-methylpentanamide?

The IUPAC name of (2S)-2-amino-N-[6-[4-[[(E)-[(1R,2S,3R,6S,8S,9R,10R,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-5-oxo-17-propanoylimino-4,11-dioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-pyridinyl]-4-methylpentanamide (CID 172934545) is (2S)-2-amino-N-[6-[4-[[(E)-[(1R,2S,3R,6S,8S,9R,10R,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-5-oxo-17-propanoylimino-4,11-dioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-pyridinyl]-4-methylpentanamide.

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

The canonical SMILES for (2S)-2-amino-N-[6-[4-[[(E)-[(1R,2S,3R,6S,8S,9R,10R,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-5-oxo-17-propanoylimino-4,11-dioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-pyridinyl]-4-methylpentanamide is CCC(=O)/N=C1\[C@H](C)C[C@@]2(C)OC/C(=N/OCc3csc(-c4cccc(NC(=O)[C@@H](N)CC(C)C)n4)n3)CC[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,2S,3R,6S,8S,9R,10R,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-5-oxo-17-propanoylimino-4,11-dioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-pyridinyl]-4-methylpentanamide?

The InChIKey is NCSUDQGOKIRQSJ-SIHHVAISSA-N. The full InChI is InChI=1S/C51H80FN7O11S/c1-14-38-51(11,65)34-20-19-32(58-67-25-33-26-71-46(54-33)36-17-16-18-39(55-36)56-45(63)35(53)21-27(3)4)24-66-49(9,23-28(5)41(30(34)7)57-40(60)15-2)44(31(8)43(62)50(10,52)48(64)69-38)70-47-42(61)37(59(12)13)22-29(6)68-47/h16-18,26-31,34-35,37-38,42-44,47,61-62,65H,14-15,19-25,53H2,1-13H3,(H,55,56,63)/b57-41+,58-32+/t28-,29-,30-,31+,34-,35+,37+,38-,42-,43?,44-,47+,49-,50+,51+/m1/s1.

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

(2S)-2-amino-N-[6-[4-[[(E)-[(1R,2S,3R,6S,8S,9R,10R,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-5-oxo-17-propanoylimino-4,11-dioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-pyridinyl]-4-methylpentanamide has a molecular weight of 1018.30 g/mol, XLogP of 6.24, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[6-[4-[[(E)-[(1R,2S,3R,6S,8S,9R,10R,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-5-oxo-17-propanoylimino-4,11-dioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-pyridinyl]-4-methylpentanamide is sourced from PubChem (CID 172934545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).