(2R)-3-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(piperidin-4-ylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide

C28H53N7O8 — CID 129288343

About (2R)-3-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(piperidin-4-ylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide

(2R)-3-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(piperidin-4-ylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide (PubChem CID 129288343) has the molecular formula C28H53N7O8 and a molecular weight of 615.77 g/mol. Its IUPAC name is (2R)-3-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(piperidin-4-ylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide.

Molecular Properties

• Compound Name: (2R)-3-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(piperidin-4-ylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide
• PubChem CID: 129288343
• Molecular Formula: C28H53N7O8
• Molecular Weight: 615.77 g/mol
• Exact Mass: 615.40
• IUPAC Name: (2R)-3-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(piperidin-4-ylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide
• SMILES: CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](NC(=O)[C@H](O)CN)C[C@H](N)C(C3OC(CNCC4CCNCC4)=CC[C@H]3N)[C@@H]2O)OC[C@]1(C)O
• InChI: InChI=1S/C28H53N7O8/c1-28(40)13-41-27(22(38)25(28)32-2)43-24-18(35-26(39)19(36)10-29)9-17(31)20(21(24)37)23-16(30)4-3-15(42-23)12-34-11-14-5-7-33-8-6-14/h3,14,16-25,27,32-34,36-38,40H,4-13,29-31H2,1-2H3,(H,35,39)/t16-,17+,18-,19-,20?,21+,22-,23?,24+,25-,27-,28+/m1/s1
• InChIKey: XGLNEJCVAOODKQ-KGQJLWGMSA-N
• XLogP: -4.47
• TPSA: 251.86 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	615.77
LogP ≤ 5	-4.47
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2R)-3-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(piperidin-4-ylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide?

The IUPAC name of (2R)-3-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(piperidin-4-ylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide (CID 129288343) is (2R)-3-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(piperidin-4-ylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide.

What is the SMILES notation for (2R)-3-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(piperidin-4-ylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide?

The canonical SMILES for (2R)-3-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(piperidin-4-ylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide is CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](NC(=O)[C@H](O)CN)C[C@H](N)C(C3OC(CNCC4CCNCC4)=CC[C@H]3N)[C@@H]2O)OC[C@]1(C)O.

What is the InChIKey of (2R)-3-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(piperidin-4-ylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide?

The InChIKey is XGLNEJCVAOODKQ-KGQJLWGMSA-N. The full InChI is InChI=1S/C28H53N7O8/c1-28(40)13-41-27(22(38)25(28)32-2)43-24-18(35-26(39)19(36)10-29)9-17(31)20(21(24)37)23-16(30)4-3-15(42-23)12-34-11-14-5-7-33-8-6-14/h3,14,16-25,27,32-34,36-38,40H,4-13,29-31H2,1-2H3,(H,35,39)/t16-,17+,18-,19-,20?,21+,22-,23?,24+,25-,27-,28+/m1/s1.

What are the key properties of (2R)-3-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(piperidin-4-ylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide?

(2R)-3-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(piperidin-4-ylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide has a molecular weight of 615.77 g/mol, XLogP of -4.47, 11 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(piperidin-4-ylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide is sourced from PubChem (CID 129288343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).