N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-(methylaminomethyl)-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]-3-hydroxyazetidine-3-carboxamide

C24H44N6O8 — CID 129288601

About N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-(methylaminomethyl)-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]-3-hydroxyazetidine-3-carboxamide

N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-(methylaminomethyl)-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]-3-hydroxyazetidine-3-carboxamide (PubChem CID 129288601) has the molecular formula C24H44N6O8 and a molecular weight of 544.65 g/mol. Its IUPAC name is N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-(methylaminomethyl)-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]-3-hydroxyazetidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-(methylaminomethyl)-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]-3-hydroxyazetidine-3-carboxamide
• PubChem CID: 129288601
• Molecular Formula: C24H44N6O8
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.32
• IUPAC Name: N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-(methylaminomethyl)-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]-3-hydroxyazetidine-3-carboxamide
• SMILES: CNCC1=CC[C@@H](N)C(C2[C@@H](N)C[C@@H](NC(=O)C3(O)CNC3)[C@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1
• InChI: InChI=1S/C24H44N6O8/c1-23(34)10-36-21(17(32)20(23)28-3)38-19-14(30-22(33)24(35)8-29-9-24)6-13(26)15(16(19)31)18-12(25)5-4-11(37-18)7-27-2/h4,12-21,27-29,31-32,34-35H,5-10,25-26H2,1-3H3,(H,30,33)/t12-,13+,14-,15?,16+,17-,18?,19+,20-,21-,23+/m1/s1
• InChIKey: BBSWFIMSQHVIRF-PWHDWGCOSA-N
• XLogP: -4.83
• TPSA: 225.84 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	-4.83
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-(methylaminomethyl)-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]-3-hydroxyazetidine-3-carboxamide?

The IUPAC name of N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-(methylaminomethyl)-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]-3-hydroxyazetidine-3-carboxamide (CID 129288601) is N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-(methylaminomethyl)-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]-3-hydroxyazetidine-3-carboxamide.

What is the SMILES notation for N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-(methylaminomethyl)-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]-3-hydroxyazetidine-3-carboxamide?

The canonical SMILES for N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-(methylaminomethyl)-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]-3-hydroxyazetidine-3-carboxamide is CNCC1=CC[C@@H](N)C(C2[C@@H](N)C[C@@H](NC(=O)C3(O)CNC3)[C@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1.

What is the InChIKey of N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-(methylaminomethyl)-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]-3-hydroxyazetidine-3-carboxamide?

The InChIKey is BBSWFIMSQHVIRF-PWHDWGCOSA-N. The full InChI is InChI=1S/C24H44N6O8/c1-23(34)10-36-21(17(32)20(23)28-3)38-19-14(30-22(33)24(35)8-29-9-24)6-13(26)15(16(19)31)18-12(25)5-4-11(37-18)7-27-2/h4,12-21,27-29,31-32,34-35H,5-10,25-26H2,1-3H3,(H,30,33)/t12-,13+,14-,15?,16+,17-,18?,19+,20-,21-,23+/m1/s1.

What are the key properties of N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-(methylaminomethyl)-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]-3-hydroxyazetidine-3-carboxamide?

N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-(methylaminomethyl)-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]-3-hydroxyazetidine-3-carboxamide has a molecular weight of 544.65 g/mol, XLogP of -4.83, 8 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-(methylaminomethyl)-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]-3-hydroxyazetidine-3-carboxamide is sourced from PubChem (CID 129288601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).