tert-butyl N-[(2S)-1-[[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl]amino]-1-oxopropan-2-yl]carbamate

C39H68N2O27 — CID 25136747

About tert-butyl N-[(2S)-1-[[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 25136747) has the molecular formula C39H68N2O27 and a molecular weight of 996.96 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 25136747
• Molecular Formula: C39H68N2O27
• Molecular Weight: 996.96 g/mol
• Exact Mass: 996.40
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CO[C@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1NC(=O)[C@H](C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C39H68N2O27/c1-11(40-38(57)68-39(3,4)5)32(56)41-17-31(67-37-29(55)25(51)21(47)16(65-37)10-60-35-27(53)23(49)19(45)13(7-42)62-35)30(14(8-43)63-33(17)58-6)66-36-28(54)24(50)20(46)15(64-36)9-59-34-26(52)22(48)18(44)12(2)61-34/h11-31,33-37,42-55H,7-10H2,1-6H3,(H,40,57)(H,41,56)/t11-,12-,13+,14+,15+,16+,17+,18-,19+,20+,21+,22+,23-,24-,25-,26+,27+,28+,29+,30-,31+,33-,34+,35-,36+,37-/m0/s1
• InChIKey: DXRQYPPIIPSZJE-GKDSYJFBSA-N
• XLogP: -9.21
• TPSA: 442.95 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 27
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.96
LogP ≤ 5	-9.21
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl]amino]-1-oxopropan-2-yl]carbamate (CID 25136747) is tert-butyl N-[(2S)-1-[[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl]amino]-1-oxopropan-2-yl]carbamate is CO[C@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1NC(=O)[C@H](C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is DXRQYPPIIPSZJE-GKDSYJFBSA-N. The full InChI is InChI=1S/C39H68N2O27/c1-11(40-38(57)68-39(3,4)5)32(56)41-17-31(67-37-29(55)25(51)21(47)16(65-37)10-60-35-27(53)23(49)19(45)13(7-42)62-35)30(14(8-43)63-33(17)58-6)66-36-28(54)24(50)20(46)15(64-36)9-59-34-26(52)22(48)18(44)12(2)61-34/h11-31,33-37,42-55H,7-10H2,1-6H3,(H,40,57)(H,41,56)/t11-,12-,13+,14+,15+,16+,17+,18-,19+,20+,21+,22+,23-,24-,25-,26+,27+,28+,29+,30-,31+,33-,34+,35-,36+,37-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl]amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 996.96 g/mol, XLogP of -9.21, 16 rotatable bonds, 16 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 25136747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).