cyclohexyl (2S)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-[[(2R,3S,4S,5R)-5-(2,4-dioxo-1-pyridinyl)-2-ethenyl-3-fluoro-4-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate

C30H45FN3O10P — CID 157389916

About cyclohexyl (2S)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-[[(2R,3S,4S,5R)-5-(2,4-dioxo-1-pyridinyl)-2-ethenyl-3-fluoro-4-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate

cyclohexyl (2S)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-[[(2R,3S,4S,5R)-5-(2,4-dioxo-1-pyridinyl)-2-ethenyl-3-fluoro-4-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate (PubChem CID 157389916) has the molecular formula C30H45FN3O10P and a molecular weight of 657.67 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-[[(2R,3S,4S,5R)-5-(2,4-dioxo-1-pyridinyl)-2-ethenyl-3-fluoro-4-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl (2S)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-[[(2R,3S,4S,5R)-5-(2,4-dioxo-1-pyridinyl)-2-ethenyl-3-fluoro-4-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• PubChem CID: 157389916
• Molecular Formula: C30H45FN3O10P
• Molecular Weight: 657.67 g/mol
• Exact Mass: 657.28
• IUPAC Name: cyclohexyl (2S)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-[[(2R,3S,4S,5R)-5-(2,4-dioxo-1-pyridinyl)-2-ethenyl-3-fluoro-4-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• SMILES: C=C[C@]1(COP(=O)(N[C@@H](C)C(=O)OC2CCCCC2)N[C@@H](C)C(=O)OC2CCCCC2)O[C@@H](N2C=CC(=O)CC2=O)[C@H](O)[C@@H]1F
• InChI: InChI=1S/C30H45FN3O10P/c1-4-30(26(31)25(37)27(44-30)34-16-15-21(35)17-24(34)36)18-41-45(40,32-19(2)28(38)42-22-11-7-5-8-12-22)33-20(3)29(39)43-23-13-9-6-10-14-23/h4,15-16,19-20,22-23,25-27,37H,1,5-14,17-18H2,2-3H3,(H2,32,33,40)/t19-,20-,25+,26-,27+,30+/m0/s1
• InChIKey: BLWOJKHSUXVMHR-QVDPHEISSA-N
• XLogP: 3.11
• TPSA: 169.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.67
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-[[(2R,3S,4S,5R)-5-(2,4-dioxo-1-pyridinyl)-2-ethenyl-3-fluoro-4-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The IUPAC name of cyclohexyl (2S)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-[[(2R,3S,4S,5R)-5-(2,4-dioxo-1-pyridinyl)-2-ethenyl-3-fluoro-4-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate (CID 157389916) is cyclohexyl (2S)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-[[(2R,3S,4S,5R)-5-(2,4-dioxo-1-pyridinyl)-2-ethenyl-3-fluoro-4-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for cyclohexyl (2S)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-[[(2R,3S,4S,5R)-5-(2,4-dioxo-1-pyridinyl)-2-ethenyl-3-fluoro-4-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The canonical SMILES for cyclohexyl (2S)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-[[(2R,3S,4S,5R)-5-(2,4-dioxo-1-pyridinyl)-2-ethenyl-3-fluoro-4-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate is C=C[C@]1(COP(=O)(N[C@@H](C)C(=O)OC2CCCCC2)N[C@@H](C)C(=O)OC2CCCCC2)O[C@@H](N2C=CC(=O)CC2=O)[C@H](O)[C@@H]1F.

What is the InChIKey of cyclohexyl (2S)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-[[(2R,3S,4S,5R)-5-(2,4-dioxo-1-pyridinyl)-2-ethenyl-3-fluoro-4-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The InChIKey is BLWOJKHSUXVMHR-QVDPHEISSA-N. The full InChI is InChI=1S/C30H45FN3O10P/c1-4-30(26(31)25(37)27(44-30)34-16-15-21(35)17-24(34)36)18-41-45(40,32-19(2)28(38)42-22-11-7-5-8-12-22)33-20(3)29(39)43-23-13-9-6-10-14-23/h4,15-16,19-20,22-23,25-27,37H,1,5-14,17-18H2,2-3H3,(H2,32,33,40)/t19-,20-,25+,26-,27+,30+/m0/s1.

What are the key properties of cyclohexyl (2S)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-[[(2R,3S,4S,5R)-5-(2,4-dioxo-1-pyridinyl)-2-ethenyl-3-fluoro-4-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

cyclohexyl (2S)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-[[(2R,3S,4S,5R)-5-(2,4-dioxo-1-pyridinyl)-2-ethenyl-3-fluoro-4-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate has a molecular weight of 657.67 g/mol, XLogP of 3.11, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2S)-2-[[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]-[[(2R,3S,4S,5R)-5-(2,4-dioxo-1-pyridinyl)-2-ethenyl-3-fluoro-4-hydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 157389916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).