5-[(2S,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid

C82H121N5O50 — CID 160748988

About 5-[(2S,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid

5-[(2S,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid (PubChem CID 160748988) has the molecular formula C82H121N5O50 and a molecular weight of 1976.86 g/mol. Its IUPAC name is 5-[(2S,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[(2S,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid
• PubChem CID: 160748988
• Molecular Formula: C82H121N5O50
• Molecular Weight: 1976.86 g/mol
• Exact Mass: 1975.71
• IUPAC Name: 5-[(2S,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid
• SMILES: CC(=O)NC1C(OC2C(OCC3OC(O[C@@H]4C(CO)O[C@@H](O[C@@H]5C(CO)O[C@@H](CC(=O)CC(NC(=O)OCC6c7ccccc7-c7ccccc76)C(=O)O)C(NC(C)=O)[C@H]5O)C(NC(C)=O)[C@H]4O)C(O)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4NC(C)=O)C3O)OC(CO)C(O)C2O)OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C1O
• InChI: InChI=1S/C82H121N5O50/c1-25(96)83-46-36(14-29(100)13-35(73(117)118)87-82(119)121-23-34-32-11-7-5-9-30(32)31-10-6-8-12-33(31)34)122-41(19-92)66(55(46)106)131-74-47(84-26(2)97)56(107)69(44(22-95)127-74)134-79-65(116)70(135-81-72(62(113)53(104)40(18-91)126-81)137-76-49(86-28(4)99)58(109)68(43(21-94)129-76)133-78-64(115)60(111)51(102)38(16-89)124-78)54(105)45(130-79)24-120-80-71(61(112)52(103)39(17-90)125-80)136-75-48(85-27(3)98)57(108)67(42(20-93)128-75)132-77-63(114)59(110)50(101)37(15-88)123-77/h5-12,34-72,74-81,88-95,101-116H,13-24H2,1-4H3,(H,83,96)(H,84,97)(H,85,98)(H,86,99)(H,87,119)(H,117,118)/t35?,36-,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55+,56+,57?,58?,59?,60?,61?,62?,63?,64?,65?,66+,67?,68?,69+,70?,71?,72?,74-,75?,76?,77?,78?,79?,80?,81?/m0/s1
• InChIKey: RWOIIQQGNNLYLH-XJOVQXBDSA-N
• XLogP: -16.66
• TPSA: 851.53 Ų
• H-Bond Donors: 30
• H-Bond Acceptors: 49
• Rotatable Bonds: 37
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1976.86
LogP ≤ 5	-16.66
H-Bond Donors ≤ 5	30
H-Bond Acceptors ≤ 10	49

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid?

The IUPAC name of 5-[(2S,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid (CID 160748988) is 5-[(2S,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid.

What is the SMILES notation for 5-[(2S,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid?

The canonical SMILES for 5-[(2S,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid is CC(=O)NC1C(OC2C(OCC3OC(O[C@@H]4C(CO)O[C@@H](O[C@@H]5C(CO)O[C@@H](CC(=O)CC(NC(=O)OCC6c7ccccc7-c7ccccc76)C(=O)O)C(NC(C)=O)[C@H]5O)C(NC(C)=O)[C@H]4O)C(O)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4NC(C)=O)C3O)OC(CO)C(O)C2O)OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C1O.

What is the InChIKey of 5-[(2S,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid?

The InChIKey is RWOIIQQGNNLYLH-XJOVQXBDSA-N. The full InChI is InChI=1S/C82H121N5O50/c1-25(96)83-46-36(14-29(100)13-35(73(117)118)87-82(119)121-23-34-32-11-7-5-9-30(32)31-10-6-8-12-33(31)34)122-41(19-92)66(55(46)106)131-74-47(84-26(2)97)56(107)69(44(22-95)127-74)134-79-65(116)70(135-81-72(62(113)53(104)40(18-91)126-81)137-76-49(86-28(4)99)58(109)68(43(21-94)129-76)133-78-64(115)60(111)51(102)38(16-89)124-78)54(105)45(130-79)24-120-80-71(61(112)52(103)39(17-90)125-80)136-75-48(85-27(3)98)57(108)67(42(20-93)128-75)132-77-63(114)59(110)50(101)37(15-88)123-77/h5-12,34-72,74-81,88-95,101-116H,13-24H2,1-4H3,(H,83,96)(H,84,97)(H,85,98)(H,86,99)(H,87,119)(H,117,118)/t35?,36-,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55+,56+,57?,58?,59?,60?,61?,62?,63?,64?,65?,66+,67?,68?,69+,70?,71?,72?,74-,75?,76?,77?,78?,79?,80?,81?/m0/s1.

What are the key properties of 5-[(2S,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid?

5-[(2S,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid has a molecular weight of 1976.86 g/mol, XLogP of -16.66, 37 rotatable bonds, 30 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid is sourced from PubChem (CID 160748988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).