(2R,5S)-9-[[2,2-difluoro-2-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]-5-hydrazinyl-2-methyl-4-oxo-N-[(2S)-3-oxobutan-2-yl]nonanamide

C22H38F2N4O10 — CID 158256630

About (2R,5S)-9-[[2,2-difluoro-2-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]-5-hydrazinyl-2-methyl-4-oxo-N-[(2S)-3-oxobutan-2-yl]nonanamide

(2R,5S)-9-[[2,2-difluoro-2-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]-5-hydrazinyl-2-methyl-4-oxo-N-[(2S)-3-oxobutan-2-yl]nonanamide (PubChem CID 158256630) has the molecular formula C22H38F2N4O10 and a molecular weight of 556.56 g/mol. Its IUPAC name is (2R,5S)-9-[[2,2-difluoro-2-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]-5-hydrazinyl-2-methyl-4-oxo-N-[(2S)-3-oxobutan-2-yl]nonanamide.

Molecular Properties

• Compound Name: (2R,5S)-9-[[2,2-difluoro-2-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]-5-hydrazinyl-2-methyl-4-oxo-N-[(2S)-3-oxobutan-2-yl]nonanamide
• PubChem CID: 158256630
• Molecular Formula: C22H38F2N4O10
• Molecular Weight: 556.56 g/mol
• Exact Mass: 556.26
• IUPAC Name: (2R,5S)-9-[[2,2-difluoro-2-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]-5-hydrazinyl-2-methyl-4-oxo-N-[(2S)-3-oxobutan-2-yl]nonanamide
• SMILES: CC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CCCCNC(=O)C(F)(F)C1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NN
• InChI: InChI=1S/C22H38F2N4O10/c1-10(19(35)27-11(2)12(3)30)8-14(31)13(28-25)6-4-5-7-26-20(36)21(23,24)22(37)18(34)17(33)16(32)15(9-29)38-22/h10-11,13,15-18,28-29,32-34,37H,4-9,25H2,1-3H3,(H,26,36)(H,27,35)/t10-,11+,13+,15-,16+,17+,18-,22?/m1/s1
• InChIKey: GHJBMQCNUHDTRX-JMZWXELTSA-N
• XLogP: -3.41
• TPSA: 240.77 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	556.56
LogP ≤ 5	-3.41
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-9-[[2,2-difluoro-2-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]-5-hydrazinyl-2-methyl-4-oxo-N-[(2S)-3-oxobutan-2-yl]nonanamide?

The IUPAC name of (2R,5S)-9-[[2,2-difluoro-2-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]-5-hydrazinyl-2-methyl-4-oxo-N-[(2S)-3-oxobutan-2-yl]nonanamide (CID 158256630) is (2R,5S)-9-[[2,2-difluoro-2-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]-5-hydrazinyl-2-methyl-4-oxo-N-[(2S)-3-oxobutan-2-yl]nonanamide.

What is the SMILES notation for (2R,5S)-9-[[2,2-difluoro-2-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]-5-hydrazinyl-2-methyl-4-oxo-N-[(2S)-3-oxobutan-2-yl]nonanamide?

The canonical SMILES for (2R,5S)-9-[[2,2-difluoro-2-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]-5-hydrazinyl-2-methyl-4-oxo-N-[(2S)-3-oxobutan-2-yl]nonanamide is CC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CCCCNC(=O)C(F)(F)C1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NN.

What is the InChIKey of (2R,5S)-9-[[2,2-difluoro-2-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]-5-hydrazinyl-2-methyl-4-oxo-N-[(2S)-3-oxobutan-2-yl]nonanamide?

The InChIKey is GHJBMQCNUHDTRX-JMZWXELTSA-N. The full InChI is InChI=1S/C22H38F2N4O10/c1-10(19(35)27-11(2)12(3)30)8-14(31)13(28-25)6-4-5-7-26-20(36)21(23,24)22(37)18(34)17(33)16(32)15(9-29)38-22/h10-11,13,15-18,28-29,32-34,37H,4-9,25H2,1-3H3,(H,26,36)(H,27,35)/t10-,11+,13+,15-,16+,17+,18-,22?/m1/s1.

What are the key properties of (2R,5S)-9-[[2,2-difluoro-2-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]-5-hydrazinyl-2-methyl-4-oxo-N-[(2S)-3-oxobutan-2-yl]nonanamide?

(2R,5S)-9-[[2,2-difluoro-2-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]-5-hydrazinyl-2-methyl-4-oxo-N-[(2S)-3-oxobutan-2-yl]nonanamide has a molecular weight of 556.56 g/mol, XLogP of -3.41, 15 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-9-[[2,2-difluoro-2-[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]-5-hydrazinyl-2-methyl-4-oxo-N-[(2S)-3-oxobutan-2-yl]nonanamide is sourced from PubChem (CID 158256630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).