N-[[(3S,5S,6R)-5-amino-6-[(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-3,4-dihydroxyoxan-2-yl]methyl]acetamide

C25H48N6O14 — CID 90362349

About N-[[(3S,5S,6R)-5-amino-6-[(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-3,4-dihydroxyoxan-2-yl]methyl]acetamide

N-[[(3S,5S,6R)-5-amino-6-[(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-3,4-dihydroxyoxan-2-yl]methyl]acetamide (PubChem CID 90362349) has the molecular formula C25H48N6O14 and a molecular weight of 656.69 g/mol. Its IUPAC name is N-[[(3S,5S,6R)-5-amino-6-[(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-3,4-dihydroxyoxan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(3S,5S,6R)-5-amino-6-[(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-3,4-dihydroxyoxan-2-yl]methyl]acetamide
• PubChem CID: 90362349
• Molecular Formula: C25H48N6O14
• Molecular Weight: 656.69 g/mol
• Exact Mass: 656.32
• IUPAC Name: N-[[(3S,5S,6R)-5-amino-6-[(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-3,4-dihydroxyoxan-2-yl]methyl]acetamide
• SMILES: CC(=O)NCC1O[C@H](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](N)C(O)[C@@H]1O
• InChI: InChI=1S/C25H48N6O14/c1-6(33)31-4-10-16(36)18(38)13(30)24(41-10)44-21-11(5-32)42-25(19(21)39)45-22-14(34)7(27)2-8(28)20(22)43-23-12(29)17(37)15(35)9(3-26)40-23/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: KRRIHHFGBGPDEE-BFWCDZNHSA-N
• XLogP: -8.72
• TPSA: 356.19 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	656.69
LogP ≤ 5	-8.72
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,5S,6R)-5-amino-6-[(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-3,4-dihydroxyoxan-2-yl]methyl]acetamide?

The IUPAC name of N-[[(3S,5S,6R)-5-amino-6-[(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-3,4-dihydroxyoxan-2-yl]methyl]acetamide (CID 90362349) is N-[[(3S,5S,6R)-5-amino-6-[(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-3,4-dihydroxyoxan-2-yl]methyl]acetamide.

What is the SMILES notation for N-[[(3S,5S,6R)-5-amino-6-[(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-3,4-dihydroxyoxan-2-yl]methyl]acetamide?

The canonical SMILES for N-[[(3S,5S,6R)-5-amino-6-[(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-3,4-dihydroxyoxan-2-yl]methyl]acetamide is CC(=O)NCC1O[C@H](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](N)C(O)[C@@H]1O.

What is the InChIKey of N-[[(3S,5S,6R)-5-amino-6-[(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-3,4-dihydroxyoxan-2-yl]methyl]acetamide?

The InChIKey is KRRIHHFGBGPDEE-BFWCDZNHSA-N. The full InChI is InChI=1S/C25H48N6O14/c1-6(33)31-4-10-16(36)18(38)13(30)24(41-10)44-21-11(5-32)42-25(19(21)39)45-22-14(34)7(27)2-8(28)20(22)43-23-12(29)17(37)15(35)9(3-26)40-23/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-[[(3S,5S,6R)-5-amino-6-[(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-3,4-dihydroxyoxan-2-yl]methyl]acetamide?

N-[[(3S,5S,6R)-5-amino-6-[(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-3,4-dihydroxyoxan-2-yl]methyl]acetamide has a molecular weight of 656.69 g/mol, XLogP of -8.72, 10 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,5S,6R)-5-amino-6-[(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-3,4-dihydroxyoxan-2-yl]methyl]acetamide is sourced from PubChem (CID 90362349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).