N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(1-amino-2-fluoroethylidene)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide

C25H46FN7O9 — CID 153058996

About N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(1-amino-2-fluoroethylidene)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide

N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(1-amino-2-fluoroethylidene)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide (PubChem CID 153058996) has the molecular formula C25H46FN7O9 and a molecular weight of 607.68 g/mol. Its IUPAC name is N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(1-amino-2-fluoroethylidene)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(1-amino-2-fluoroethylidene)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide
• PubChem CID: 153058996
• Molecular Formula: C25H46FN7O9
• Molecular Weight: 607.68 g/mol
• Exact Mass: 607.33
• IUPAC Name: N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(1-amino-2-fluoroethylidene)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide
• SMILES: CN[C@@H]1C(O)[C@@H](OC2C(O)C(O[C@H]3O[C@H](C/N=C(/N)CF)CCC3N)[C@@H](N)C[C@H]2NC(=O)C2(O)CNC2)OCC1(C)O
• InChI: InChI=1S/C25H46FN7O9/c1-24(37)10-39-22(17(35)20(24)30-2)42-19-14(33-23(36)25(38)8-31-9-25)5-13(28)18(16(19)34)41-21-12(27)4-3-11(40-21)7-32-15(29)6-26/h11-14,16-22,30-31,34-35,37-38H,3-10,27-28H2,1-2H3,(H2,29,32)(H,33,36)/t11-,12?,13-,14+,16?,17?,18?,19?,20+,21+,22+,24?/m0/s1
• InChIKey: VJBNXLGGHUNTHM-KJGXMFLCSA-N
• XLogP: -5.12
• TPSA: 261.42 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	607.68
LogP ≤ 5	-5.12
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(1-amino-2-fluoroethylidene)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide?

The IUPAC name of N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(1-amino-2-fluoroethylidene)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide (CID 153058996) is N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(1-amino-2-fluoroethylidene)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-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,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(1-amino-2-fluoroethylidene)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide?

The canonical SMILES for N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(1-amino-2-fluoroethylidene)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide is CN[C@@H]1C(O)[C@@H](OC2C(O)C(O[C@H]3O[C@H](C/N=C(/N)CF)CCC3N)[C@@H](N)C[C@H]2NC(=O)C2(O)CNC2)OCC1(C)O.

What is the InChIKey of N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(1-amino-2-fluoroethylidene)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide?

The InChIKey is VJBNXLGGHUNTHM-KJGXMFLCSA-N. The full InChI is InChI=1S/C25H46FN7O9/c1-24(37)10-39-22(17(35)20(24)30-2)42-19-14(33-23(36)25(38)8-31-9-25)5-13(28)18(16(19)34)41-21-12(27)4-3-11(40-21)7-32-15(29)6-26/h11-14,16-22,30-31,34-35,37-38H,3-10,27-28H2,1-2H3,(H2,29,32)(H,33,36)/t11-,12?,13-,14+,16?,17?,18?,19?,20+,21+,22+,24?/m0/s1.

What are the key properties of N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(1-amino-2-fluoroethylidene)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide?

N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(1-amino-2-fluoroethylidene)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide has a molecular weight of 607.68 g/mol, XLogP of -5.12, 10 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(1-amino-2-fluoroethylidene)amino]methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide is sourced from PubChem (CID 153058996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).