(2S)-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-3-[(2S,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-2-hydroxy-4-(methylamino)butanamide

C25H47N5O11 — CID 143974241

About (2S)-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-3-[(2S,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-2-hydroxy-4-(methylamino)butanamide

(2S)-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-3-[(2S,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-2-hydroxy-4-(methylamino)butanamide (PubChem CID 143974241) has the molecular formula C25H47N5O11 and a molecular weight of 593.67 g/mol. Its IUPAC name is (2S)-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-3-[(2S,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-2-hydroxy-4-(methylamino)butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-3-[(2S,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-2-hydroxy-4-(methylamino)butanamide
• PubChem CID: 143974241
• Molecular Formula: C25H47N5O11
• Molecular Weight: 593.67 g/mol
• Exact Mass: 593.33
• IUPAC Name: (2S)-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-3-[(2S,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-2-hydroxy-4-(methylamino)butanamide
• SMILES: CNCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CNCC(O)CO)C=C[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)C[C@H]2O)[C@H]1O
• InChI: InChI=1S/C25H47N5O11/c1-28-5-4-18(34)23(37)30-17-7-16(27)21(22(20(17)36)41-25-19(35)6-14(11-32)39-25)40-24-15(26)3-2-13(38-24)9-29-8-12(33)10-31/h2-3,12-22,24-25,28-29,31-36H,4-11,26-27H2,1H3,(H,30,37)/t12?,13-,14-,15+,16-,17+,18-,19+,20-,21+,22+,24+,25-/m0/s1
• InChIKey: URKIUAHUOYBJCP-NCCACXTLSA-N
• XLogP: -5.68
• TPSA: 263.50 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	593.67
LogP ≤ 5	-5.68
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-3-[(2S,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-2-hydroxy-4-(methylamino)butanamide?

The IUPAC name of (2S)-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-3-[(2S,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-2-hydroxy-4-(methylamino)butanamide (CID 143974241) is (2S)-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-3-[(2S,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-2-hydroxy-4-(methylamino)butanamide.

What is the SMILES notation for (2S)-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-3-[(2S,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-2-hydroxy-4-(methylamino)butanamide?

The canonical SMILES for (2S)-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-3-[(2S,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-2-hydroxy-4-(methylamino)butanamide is CNCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CNCC(O)CO)C=C[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)C[C@H]2O)[C@H]1O.

What is the InChIKey of (2S)-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-3-[(2S,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-2-hydroxy-4-(methylamino)butanamide?

The InChIKey is URKIUAHUOYBJCP-NCCACXTLSA-N. The full InChI is InChI=1S/C25H47N5O11/c1-28-5-4-18(34)23(37)30-17-7-16(27)21(22(20(17)36)41-25-19(35)6-14(11-32)39-25)40-24-15(26)3-2-13(38-24)9-29-8-12(33)10-31/h2-3,12-22,24-25,28-29,31-36H,4-11,26-27H2,1H3,(H,30,37)/t12?,13-,14-,15+,16-,17+,18-,19+,20-,21+,22+,24+,25-/m0/s1.

What are the key properties of (2S)-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-3-[(2S,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-2-hydroxy-4-(methylamino)butanamide?

(2S)-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-3-[(2S,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-2-hydroxy-4-(methylamino)butanamide has a molecular weight of 593.67 g/mol, XLogP of -5.68, 15 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-3-[(2S,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-2-hydroxy-4-(methylamino)butanamide is sourced from PubChem (CID 143974241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).