(2S)-2-[(2R,5R)-2-[(1R,3R)-5-[2-[[(3R)-3-[(2R,5R)-4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxycyclohexanecarbonyl]amino]ethylcarbamoyl]-3-ethyl-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5,6-dihydroxyoxan-4-yl]oxypentanoic acid

C63H84F2N8O22 — CID 163753878

About (2S)-2-[(2R,5R)-2-[(1R,3R)-5-[2-[[(3R)-3-[(2R,5R)-4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxycyclohexanecarbonyl]amino]ethylcarbamoyl]-3-ethyl-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5,6-dihydroxyoxan-4-yl]oxypentanoic acid

(2S)-2-[(2R,5R)-2-[(1R,3R)-5-[2-[[(3R)-3-[(2R,5R)-4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxycyclohexanecarbonyl]amino]ethylcarbamoyl]-3-ethyl-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5,6-dihydroxyoxan-4-yl]oxypentanoic acid (PubChem CID 163753878) has the molecular formula C63H84F2N8O22 and a molecular weight of 1343.39 g/mol. Its IUPAC name is (2S)-2-[(2R,5R)-2-[(1R,3R)-5-[2-[[(3R)-3-[(2R,5R)-4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxycyclohexanecarbonyl]amino]ethylcarbamoyl]-3-ethyl-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5,6-dihydroxyoxan-4-yl]oxypentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2R,5R)-2-[(1R,3R)-5-[2-[[(3R)-3-[(2R,5R)-4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxycyclohexanecarbonyl]amino]ethylcarbamoyl]-3-ethyl-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5,6-dihydroxyoxan-4-yl]oxypentanoic acid
• PubChem CID: 163753878
• Molecular Formula: C63H84F2N8O22
• Molecular Weight: 1343.39 g/mol
• Exact Mass: 1342.57
• IUPAC Name: (2S)-2-[(2R,5R)-2-[(1R,3R)-5-[2-[[(3R)-3-[(2R,5R)-4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxycyclohexanecarbonyl]amino]ethylcarbamoyl]-3-ethyl-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5,6-dihydroxyoxan-4-yl]oxypentanoic acid
• SMILES: CCC[C@H](OC1C(OC(=O)c2ccccc2)[C@H](O[C@@H]2CC(C(=O)NCCNC(=O)C3CC(n4cc(-c5cccc(F)c5)nn4)C(O)[C@H](O[C@@H]4OC(CO)[C@H](O)C(N(N)/C=C(\N)c5cccc(F)c5)C4O)C3)C[C@@H](CC)C2O[C@@H]2OC(C)[C@@H](O)C(O)C2O)OC(O)[C@@H]1O)C(=O)O
• InChI: InChI=1S/C63H84F2N8O22/c1-4-11-41(58(84)85)89-54-52(81)60(87)95-63(55(54)93-59(86)31-12-7-6-8-13-31)91-43-25-34(20-30(5-2)53(43)94-62-51(80)50(79)46(75)29(3)88-62)56(82)68-18-19-69-57(83)35-23-40(73-27-39(70-71-73)33-15-10-17-37(65)22-33)47(76)42(24-35)90-61-49(78)45(48(77)44(28-74)92-61)72(67)26-38(66)32-14-9-16-36(64)21-32/h6-10,12-17,21-22,26-27,29-30,34-35,40-55,60-63,74-81,87H,4-5,11,18-20,23-25,28,66-67H2,1-3H3,(H,68,82)(H,69,83)(H,84,85)/b38-26-/t29?,30-,34?,35?,40?,41+,42-,43-,44?,45?,46-,47?,48+,49?,50?,51?,52-,53?,54?,55?,60?,61-,62+,63-/m1/s1
• InChIKey: LSIWZUIPOCGGFF-KAKLSPPLSA-N
• XLogP: -0.97
• TPSA: 454.47 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 27
• Rotatable Bonds: 25
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1343.39
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,5R)-2-[(1R,3R)-5-[2-[[(3R)-3-[(2R,5R)-4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxycyclohexanecarbonyl]amino]ethylcarbamoyl]-3-ethyl-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5,6-dihydroxyoxan-4-yl]oxypentanoic acid?

The IUPAC name of (2S)-2-[(2R,5R)-2-[(1R,3R)-5-[2-[[(3R)-3-[(2R,5R)-4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxycyclohexanecarbonyl]amino]ethylcarbamoyl]-3-ethyl-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5,6-dihydroxyoxan-4-yl]oxypentanoic acid (CID 163753878) is (2S)-2-[(2R,5R)-2-[(1R,3R)-5-[2-[[(3R)-3-[(2R,5R)-4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxycyclohexanecarbonyl]amino]ethylcarbamoyl]-3-ethyl-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5,6-dihydroxyoxan-4-yl]oxypentanoic acid.

What is the SMILES notation for (2S)-2-[(2R,5R)-2-[(1R,3R)-5-[2-[[(3R)-3-[(2R,5R)-4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxycyclohexanecarbonyl]amino]ethylcarbamoyl]-3-ethyl-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5,6-dihydroxyoxan-4-yl]oxypentanoic acid?

The canonical SMILES for (2S)-2-[(2R,5R)-2-[(1R,3R)-5-[2-[[(3R)-3-[(2R,5R)-4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxycyclohexanecarbonyl]amino]ethylcarbamoyl]-3-ethyl-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5,6-dihydroxyoxan-4-yl]oxypentanoic acid is CCC[C@H](OC1C(OC(=O)c2ccccc2)[C@H](O[C@@H]2CC(C(=O)NCCNC(=O)C3CC(n4cc(-c5cccc(F)c5)nn4)C(O)[C@H](O[C@@H]4OC(CO)[C@H](O)C(N(N)/C=C(\N)c5cccc(F)c5)C4O)C3)C[C@@H](CC)C2O[C@@H]2OC(C)[C@@H](O)C(O)C2O)OC(O)[C@@H]1O)C(=O)O.

What is the InChIKey of (2S)-2-[(2R,5R)-2-[(1R,3R)-5-[2-[[(3R)-3-[(2R,5R)-4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxycyclohexanecarbonyl]amino]ethylcarbamoyl]-3-ethyl-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5,6-dihydroxyoxan-4-yl]oxypentanoic acid?

The InChIKey is LSIWZUIPOCGGFF-KAKLSPPLSA-N. The full InChI is InChI=1S/C63H84F2N8O22/c1-4-11-41(58(84)85)89-54-52(81)60(87)95-63(55(54)93-59(86)31-12-7-6-8-13-31)91-43-25-34(20-30(5-2)53(43)94-62-51(80)50(79)46(75)29(3)88-62)56(82)68-18-19-69-57(83)35-23-40(73-27-39(70-71-73)33-15-10-17-37(65)22-33)47(76)42(24-35)90-61-49(78)45(48(77)44(28-74)92-61)72(67)26-38(66)32-14-9-16-36(64)21-32/h6-10,12-17,21-22,26-27,29-30,34-35,40-55,60-63,74-81,87H,4-5,11,18-20,23-25,28,66-67H2,1-3H3,(H,68,82)(H,69,83)(H,84,85)/b38-26-/t29?,30-,34?,35?,40?,41+,42-,43-,44?,45?,46-,47?,48+,49?,50?,51?,52-,53?,54?,55?,60?,61-,62+,63-/m1/s1.

What are the key properties of (2S)-2-[(2R,5R)-2-[(1R,3R)-5-[2-[[(3R)-3-[(2R,5R)-4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxycyclohexanecarbonyl]amino]ethylcarbamoyl]-3-ethyl-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5,6-dihydroxyoxan-4-yl]oxypentanoic acid?

(2S)-2-[(2R,5R)-2-[(1R,3R)-5-[2-[[(3R)-3-[(2R,5R)-4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxycyclohexanecarbonyl]amino]ethylcarbamoyl]-3-ethyl-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5,6-dihydroxyoxan-4-yl]oxypentanoic acid has a molecular weight of 1343.39 g/mol, XLogP of -0.97, 25 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,5R)-2-[(1R,3R)-5-[2-[[(3R)-3-[(2R,5R)-4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxycyclohexanecarbonyl]amino]ethylcarbamoyl]-3-ethyl-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5,6-dihydroxyoxan-4-yl]oxypentanoic acid is sourced from PubChem (CID 163753878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).