2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone

C26H49N5O14 — CID 162140258

About 2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone

2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone (PubChem CID 162140258) has the molecular formula C26H49N5O14 and a molecular weight of 655.70 g/mol. Its IUPAC name is 2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone.

Molecular Properties

• Compound Name: 2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone
• PubChem CID: 162140258
• Molecular Formula: C26H49N5O14
• Molecular Weight: 655.70 g/mol
• Exact Mass: 655.33
• IUPAC Name: 2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone
• SMILES: NC(CO)CNC[C@H]1O[C@H](OC2[C@@H](N)C[C@@H](CC(=O)C3(O)CC3N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C26H49N5O14/c27-9(6-32)4-31-5-11-17(36)19(38)20(39)25(42-11)45-23-10(28)1-8(2-14(34)26(41)3-13(26)29)22(21(23)40)44-24-18(37)15(30)16(35)12(7-33)43-24/h8-13,15-25,31-33,35-41H,1-7,27-30H2/t8-,9?,10-,11+,12+,13?,15-,16+,17+,18+,19-,20+,21+,22-,23?,24+,25+,26?/m0/s1
• InChIKey: VMLQRFJOGAKELI-GQYFGVFJSA-N
• XLogP: -8.63
• TPSA: 352.17 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	655.70
LogP ≤ 5	-8.63
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone?

The IUPAC name of 2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone (CID 162140258) is 2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone.

What is the SMILES notation for 2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone?

The canonical SMILES for 2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone is NC(CO)CNC[C@H]1O[C@H](OC2[C@@H](N)C[C@@H](CC(=O)C3(O)CC3N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone?

The InChIKey is VMLQRFJOGAKELI-GQYFGVFJSA-N. The full InChI is InChI=1S/C26H49N5O14/c27-9(6-32)4-31-5-11-17(36)19(38)20(39)25(42-11)45-23-10(28)1-8(2-14(34)26(41)3-13(26)29)22(21(23)40)44-24-18(37)15(30)16(35)12(7-33)43-24/h8-13,15-25,31-33,35-41H,1-7,27-30H2/t8-,9?,10-,11+,12+,13?,15-,16+,17+,18+,19-,20+,21+,22-,23?,24+,25+,26?/m0/s1.

What are the key properties of 2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone?

2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone has a molecular weight of 655.70 g/mol, XLogP of -8.63, 13 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2S,3R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone is sourced from PubChem (CID 162140258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).