(2S)-2-amino-9,9-difluoro-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide

C23H40F2N2O8 — CID 159665377

About (2S)-2-amino-9,9-difluoro-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide

(2S)-2-amino-9,9-difluoro-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide (PubChem CID 159665377) has the molecular formula C23H40F2N2O8 and a molecular weight of 510.58 g/mol. Its IUPAC name is (2S)-2-amino-9,9-difluoro-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-9,9-difluoro-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide
• PubChem CID: 159665377
• Molecular Formula: C23H40F2N2O8
• Molecular Weight: 510.58 g/mol
• Exact Mass: 510.28
• IUPAC Name: (2S)-2-amino-9,9-difluoro-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide
• SMILES: CC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCCCC(F)(F)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C23H40F2N2O8/c1-12(14(3)29)10-16(30)13(2)27-22(34)15(26)8-6-4-5-7-9-23(24,25)21-20(33)19(32)18(31)17(11-28)35-21/h12-13,15,17-21,28,31-33H,4-11,26H2,1-3H3,(H,27,34)/t12-,13+,15+,17-,18+,19+,20-,21-/m1/s1
• InChIKey: CZVRWAPQJLFXNZ-HKDKORKMSA-N
• XLogP: -0.18
• TPSA: 179.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.58
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-amino-9,9-difluoro-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide (CID 159665377) is (2S)-2-amino-9,9-difluoro-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide.

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

The canonical SMILES for (2S)-2-amino-9,9-difluoro-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide is CC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCCCC(F)(F)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is CZVRWAPQJLFXNZ-HKDKORKMSA-N. The full InChI is InChI=1S/C23H40F2N2O8/c1-12(14(3)29)10-16(30)13(2)27-22(34)15(26)8-6-4-5-7-9-23(24,25)21-20(33)19(32)18(31)17(11-28)35-21/h12-13,15,17-21,28,31-33H,4-11,26H2,1-3H3,(H,27,34)/t12-,13+,15+,17-,18+,19+,20-,21-/m1/s1.

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

(2S)-2-amino-9,9-difluoro-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide has a molecular weight of 510.58 g/mol, XLogP of -0.18, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-9,9-difluoro-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide is sourced from PubChem (CID 159665377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).