(2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(3R)-3-amino-6-[[2-(azetidin-3-ylamino)ethylamino]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

C27H52N8O8 — CID 163775584

About (2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(3R)-3-amino-6-[[2-(azetidin-3-ylamino)ethylamino]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

(2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(3R)-3-amino-6-[[2-(azetidin-3-ylamino)ethylamino]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 163775584) has the molecular formula C27H52N8O8 and a molecular weight of 616.76 g/mol. Its IUPAC name is (2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(3R)-3-amino-6-[[2-(azetidin-3-ylamino)ethylamino]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: (2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(3R)-3-amino-6-[[2-(azetidin-3-ylamino)ethylamino]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: 163775584
• Molecular Formula: C27H52N8O8
• Molecular Weight: 616.76 g/mol
• Exact Mass: 616.39
• IUPAC Name: (2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(3R)-3-amino-6-[[2-(azetidin-3-ylamino)ethylamino]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](O)[C@H](C3OC(CNCCNC4CNC4)=CC[C@H]3N)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CN)OC[C@]1(C)O
• InChI: InChI=1S/C27H52N8O8/c1-27(40)12-41-26(21(38)24(27)31-2)43-23-17(35-25(39)18(36)8-28)7-16(30)19(20(23)37)22-15(29)4-3-14(42-22)11-32-5-6-34-13-9-33-10-13/h3,13,15-24,26,31-34,36-38,40H,4-12,28-30H2,1-2H3,(H,35,39)/t15-,16+,17-,18+,19-,20+,21-,22?,23+,24-,26-,27+/m1/s1
• InChIKey: MKDHHZOXIOQHHW-OKWXPBEUSA-N
• XLogP: -5.91
• TPSA: 263.89 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	616.76
LogP ≤ 5	-5.91
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(3R)-3-amino-6-[[2-(azetidin-3-ylamino)ethylamino]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 (2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(3R)-3-amino-6-[[2-(azetidin-3-ylamino)ethylamino]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 163775584) is (2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(3R)-3-amino-6-[[2-(azetidin-3-ylamino)ethylamino]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 (2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(3R)-3-amino-6-[[2-(azetidin-3-ylamino)ethylamino]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 (2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(3R)-3-amino-6-[[2-(azetidin-3-ylamino)ethylamino]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](O)[C@H](C3OC(CNCCNC4CNC4)=CC[C@H]3N)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CN)OC[C@]1(C)O.

What is the InChIKey of (2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(3R)-3-amino-6-[[2-(azetidin-3-ylamino)ethylamino]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 MKDHHZOXIOQHHW-OKWXPBEUSA-N. The full InChI is InChI=1S/C27H52N8O8/c1-27(40)12-41-26(21(38)24(27)31-2)43-23-17(35-25(39)18(36)8-28)7-16(30)19(20(23)37)22-15(29)4-3-14(42-22)11-32-5-6-34-13-9-33-10-13/h3,13,15-24,26,31-34,36-38,40H,4-12,28-30H2,1-2H3,(H,35,39)/t15-,16+,17-,18+,19-,20+,21-,22?,23+,24-,26-,27+/m1/s1.

What are the key properties of (2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(3R)-3-amino-6-[[2-(azetidin-3-ylamino)ethylamino]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?

(2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(3R)-3-amino-6-[[2-(azetidin-3-ylamino)ethylamino]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 616.76 g/mol, XLogP of -5.91, 13 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(3R)-3-amino-6-[[2-(azetidin-3-ylamino)ethylamino]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 163775584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).