N-[[(3R)-2-[(1S,2R)-1-amino-2-[(2R,4S,5S)-5-[(2R,5R,6R)-3,5-diamino-2-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-hydroxyethyl]-3-hydroxycyclopropyl]methyl]acetamide

C25H48N6O13 — CID 122522027

About N-[[(3R)-2-[(1S,2R)-1-amino-2-[(2R,4S,5S)-5-[(2R,5R,6R)-3,5-diamino-2-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-hydroxyethyl]-3-hydroxycyclopropyl]methyl]acetamide

N-[[(3R)-2-[(1S,2R)-1-amino-2-[(2R,4S,5S)-5-[(2R,5R,6R)-3,5-diamino-2-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-hydroxyethyl]-3-hydroxycyclopropyl]methyl]acetamide (PubChem CID 122522027) has the molecular formula C25H48N6O13 and a molecular weight of 640.69 g/mol. Its IUPAC name is N-[[(3R)-2-[(1S,2R)-1-amino-2-[(2R,4S,5S)-5-[(2R,5R,6R)-3,5-diamino-2-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-hydroxyethyl]-3-hydroxycyclopropyl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(3R)-2-[(1S,2R)-1-amino-2-[(2R,4S,5S)-5-[(2R,5R,6R)-3,5-diamino-2-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-hydroxyethyl]-3-hydroxycyclopropyl]methyl]acetamide
• PubChem CID: 122522027
• Molecular Formula: C25H48N6O13
• Molecular Weight: 640.69 g/mol
• Exact Mass: 640.33
• IUPAC Name: N-[[(3R)-2-[(1S,2R)-1-amino-2-[(2R,4S,5S)-5-[(2R,5R,6R)-3,5-diamino-2-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-hydroxyethyl]-3-hydroxycyclopropyl]methyl]acetamide
• SMILES: CC(=O)NCC1C(C(N)[C@H](O)OC2[C@@H](CO)O[C@@H](OC3[C@H](O[C@H]4OC(CN)[C@@H](O)[C@H](O)C4N)C(N)C[C@@H](N)[C@H]3O)[C@H]2O)[C@@H]1O
• InChI: InChI=1S/C25H48N6O13/c1-6(33)31-4-7-12(15(7)34)13(29)23(39)42-21-11(5-32)41-25(19(21)38)44-22-16(35)8(27)2-9(28)20(22)43-24-14(30)18(37)17(36)10(3-26)40-24/h7-25,32,34-39H,2-5,26-30H2,1H3,(H,31,33)/t7?,8-,9?,10?,11-,12?,13?,14?,15-,16-,17-,18-,19+,20-,21?,22?,23-,24-,25+/m1/s1
• InChIKey: QBIAHQMOLMHTRB-DTOBEWPQSA-N
• XLogP: -8.24
• TPSA: 346.96 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	640.69
LogP ≤ 5	-8.24
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2-[(1S,2R)-1-amino-2-[(2R,4S,5S)-5-[(2R,5R,6R)-3,5-diamino-2-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-hydroxyethyl]-3-hydroxycyclopropyl]methyl]acetamide?

The IUPAC name of N-[[(3R)-2-[(1S,2R)-1-amino-2-[(2R,4S,5S)-5-[(2R,5R,6R)-3,5-diamino-2-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-hydroxyethyl]-3-hydroxycyclopropyl]methyl]acetamide (CID 122522027) is N-[[(3R)-2-[(1S,2R)-1-amino-2-[(2R,4S,5S)-5-[(2R,5R,6R)-3,5-diamino-2-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-hydroxyethyl]-3-hydroxycyclopropyl]methyl]acetamide.

What is the SMILES notation for N-[[(3R)-2-[(1S,2R)-1-amino-2-[(2R,4S,5S)-5-[(2R,5R,6R)-3,5-diamino-2-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-hydroxyethyl]-3-hydroxycyclopropyl]methyl]acetamide?

The canonical SMILES for N-[[(3R)-2-[(1S,2R)-1-amino-2-[(2R,4S,5S)-5-[(2R,5R,6R)-3,5-diamino-2-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-hydroxyethyl]-3-hydroxycyclopropyl]methyl]acetamide is CC(=O)NCC1C(C(N)[C@H](O)OC2[C@@H](CO)O[C@@H](OC3[C@H](O[C@H]4OC(CN)[C@@H](O)[C@H](O)C4N)C(N)C[C@@H](N)[C@H]3O)[C@H]2O)[C@@H]1O.

What is the InChIKey of N-[[(3R)-2-[(1S,2R)-1-amino-2-[(2R,4S,5S)-5-[(2R,5R,6R)-3,5-diamino-2-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-hydroxyethyl]-3-hydroxycyclopropyl]methyl]acetamide?

The InChIKey is QBIAHQMOLMHTRB-DTOBEWPQSA-N. The full InChI is InChI=1S/C25H48N6O13/c1-6(33)31-4-7-12(15(7)34)13(29)23(39)42-21-11(5-32)41-25(19(21)38)44-22-16(35)8(27)2-9(28)20(22)43-24-14(30)18(37)17(36)10(3-26)40-24/h7-25,32,34-39H,2-5,26-30H2,1H3,(H,31,33)/t7?,8-,9?,10?,11-,12?,13?,14?,15-,16-,17-,18-,19+,20-,21?,22?,23-,24-,25+/m1/s1.

What are the key properties of N-[[(3R)-2-[(1S,2R)-1-amino-2-[(2R,4S,5S)-5-[(2R,5R,6R)-3,5-diamino-2-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-hydroxyethyl]-3-hydroxycyclopropyl]methyl]acetamide?

N-[[(3R)-2-[(1S,2R)-1-amino-2-[(2R,4S,5S)-5-[(2R,5R,6R)-3,5-diamino-2-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-hydroxyethyl]-3-hydroxycyclopropyl]methyl]acetamide has a molecular weight of 640.69 g/mol, XLogP of -8.24, 12 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R)-2-[(1S,2R)-1-amino-2-[(2R,4S,5S)-5-[(2R,5R,6R)-3,5-diamino-2-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-hydroxyethyl]-3-hydroxycyclopropyl]methyl]acetamide is sourced from PubChem (CID 122522027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).