3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[2-(azetidin-3-ylamino)ethylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,5R)-3,5-dihydroxy-5-methyloxan-2-yl]oxy-3-hydroxycyclohexyl]propanamide

C26H48N6O8 — CID 155171936

About 3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[2-(azetidin-3-ylamino)ethylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,5R)-3,5-dihydroxy-5-methyloxan-2-yl]oxy-3-hydroxycyclohexyl]propanamide

3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[2-(azetidin-3-ylamino)ethylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,5R)-3,5-dihydroxy-5-methyloxan-2-yl]oxy-3-hydroxycyclohexyl]propanamide (PubChem CID 155171936) has the molecular formula C26H48N6O8 and a molecular weight of 572.70 g/mol. Its IUPAC name is 3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[2-(azetidin-3-ylamino)ethylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,5R)-3,5-dihydroxy-5-methyloxan-2-yl]oxy-3-hydroxycyclohexyl]propanamide.

Molecular Properties

• Compound Name: 3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[2-(azetidin-3-ylamino)ethylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,5R)-3,5-dihydroxy-5-methyloxan-2-yl]oxy-3-hydroxycyclohexyl]propanamide
• PubChem CID: 155171936
• Molecular Formula: C26H48N6O8
• Molecular Weight: 572.70 g/mol
• Exact Mass: 572.35
• IUPAC Name: 3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[2-(azetidin-3-ylamino)ethylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,5R)-3,5-dihydroxy-5-methyloxan-2-yl]oxy-3-hydroxycyclohexyl]propanamide
• SMILES: C[C@]1(O)CO[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3CCC=C(CNCCNC4CNC4)O3)[C@@H](N)C[C@H]2NC(=O)CCN)[C@H](O)C1
• InChI: InChI=1S/C26H48N6O8/c1-26(36)10-19(33)25(37-14-26)40-24-18(32-20(34)5-6-27)9-17(28)23(22(24)35)39-21-4-2-3-16(38-21)13-29-7-8-31-15-11-30-12-15/h3,15,17-19,21-25,29-31,33,35-36H,2,4-14,27-28H2,1H3,(H,32,34)/t17-,18+,19+,21+,22-,23+,24-,25+,26+/m0/s1
• InChIKey: VWEOSOYGRSMOMN-FKTZTEIFSA-N
• XLogP: -3.29
• TPSA: 214.84 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	572.70
LogP ≤ 5	-3.29
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[2-(azetidin-3-ylamino)ethylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,5R)-3,5-dihydroxy-5-methyloxan-2-yl]oxy-3-hydroxycyclohexyl]propanamide?

The IUPAC name of 3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[2-(azetidin-3-ylamino)ethylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,5R)-3,5-dihydroxy-5-methyloxan-2-yl]oxy-3-hydroxycyclohexyl]propanamide (CID 155171936) is 3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[2-(azetidin-3-ylamino)ethylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,5R)-3,5-dihydroxy-5-methyloxan-2-yl]oxy-3-hydroxycyclohexyl]propanamide.

What is the SMILES notation for 3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[2-(azetidin-3-ylamino)ethylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,5R)-3,5-dihydroxy-5-methyloxan-2-yl]oxy-3-hydroxycyclohexyl]propanamide?

The canonical SMILES for 3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[2-(azetidin-3-ylamino)ethylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,5R)-3,5-dihydroxy-5-methyloxan-2-yl]oxy-3-hydroxycyclohexyl]propanamide is C[C@]1(O)CO[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3CCC=C(CNCCNC4CNC4)O3)[C@@H](N)C[C@H]2NC(=O)CCN)[C@H](O)C1.

What is the InChIKey of 3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[2-(azetidin-3-ylamino)ethylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,5R)-3,5-dihydroxy-5-methyloxan-2-yl]oxy-3-hydroxycyclohexyl]propanamide?

The InChIKey is VWEOSOYGRSMOMN-FKTZTEIFSA-N. The full InChI is InChI=1S/C26H48N6O8/c1-26(36)10-19(33)25(37-14-26)40-24-18(32-20(34)5-6-27)9-17(28)23(22(24)35)39-21-4-2-3-16(38-21)13-29-7-8-31-15-11-30-12-15/h3,15,17-19,21-25,29-31,33,35-36H,2,4-14,27-28H2,1H3,(H,32,34)/t17-,18+,19+,21+,22-,23+,24-,25+,26+/m0/s1.

What are the key properties of 3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[2-(azetidin-3-ylamino)ethylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,5R)-3,5-dihydroxy-5-methyloxan-2-yl]oxy-3-hydroxycyclohexyl]propanamide?

3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[2-(azetidin-3-ylamino)ethylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,5R)-3,5-dihydroxy-5-methyloxan-2-yl]oxy-3-hydroxycyclohexyl]propanamide has a molecular weight of 572.70 g/mol, XLogP of -3.29, 13 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[2-(azetidin-3-ylamino)ethylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,5R)-3,5-dihydroxy-5-methyloxan-2-yl]oxy-3-hydroxycyclohexyl]propanamide is sourced from PubChem (CID 155171936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).