(1-cyclopentylcyclopentyl) (3S)-3-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-oxobutanoate

C40H51N6O11P — CID 177305108

About (1-cyclopentylcyclopentyl) (3S)-3-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-oxobutanoate

(1-cyclopentylcyclopentyl) (3S)-3-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-oxobutanoate (PubChem CID 177305108) has the molecular formula C40H51N6O11P and a molecular weight of 822.85 g/mol. Its IUPAC name is (1-cyclopentylcyclopentyl) (3S)-3-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: (1-cyclopentylcyclopentyl) (3S)-3-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-oxobutanoate
• PubChem CID: 177305108
• Molecular Formula: C40H51N6O11P
• Molecular Weight: 822.85 g/mol
• Exact Mass: 822.34
• IUPAC Name: (1-cyclopentylcyclopentyl) (3S)-3-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-oxobutanoate
• SMILES: CC(C)C(=O)O[C@H]1[C@@H](OC(=O)C(C)C)[C@](C#N)(c2ccc3c(N)ncnn23)O[C@@H]1CO[P@](=O)(N[C@H](C=O)CC(=O)OC1(C2CCCC2)CCCC1)Oc1ccccc1
• InChI: InChI=1S/C40H51N6O11P/c1-25(2)37(49)53-34-31(55-40(23-41,35(34)54-38(50)26(3)4)32-17-16-30-36(42)43-24-44-46(30)32)22-52-58(51,57-29-14-6-5-7-15-29)45-28(21-47)20-33(48)56-39(18-10-11-19-39)27-12-8-9-13-27/h5-7,14-17,21,24-28,31,34-35H,8-13,18-20,22H2,1-4H3,(H,45,51)(H2,42,43,44)/t28-,31+,34+,35+,40-,58+/m0/s1
• InChIKey: BYVBIZGBTGNLHK-GRKWSNMESA-N
• XLogP: 5.36
• TPSA: 232.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.85
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-cyclopentylcyclopentyl) (3S)-3-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-oxobutanoate?

The IUPAC name of (1-cyclopentylcyclopentyl) (3S)-3-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-oxobutanoate (CID 177305108) is (1-cyclopentylcyclopentyl) (3S)-3-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-oxobutanoate.

What is the SMILES notation for (1-cyclopentylcyclopentyl) (3S)-3-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-oxobutanoate?

The canonical SMILES for (1-cyclopentylcyclopentyl) (3S)-3-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-oxobutanoate is CC(C)C(=O)O[C@H]1[C@@H](OC(=O)C(C)C)[C@](C#N)(c2ccc3c(N)ncnn23)O[C@@H]1CO[P@](=O)(N[C@H](C=O)CC(=O)OC1(C2CCCC2)CCCC1)Oc1ccccc1.

What is the InChIKey of (1-cyclopentylcyclopentyl) (3S)-3-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-oxobutanoate?

The InChIKey is BYVBIZGBTGNLHK-GRKWSNMESA-N. The full InChI is InChI=1S/C40H51N6O11P/c1-25(2)37(49)53-34-31(55-40(23-41,35(34)54-38(50)26(3)4)32-17-16-30-36(42)43-24-44-46(30)32)22-52-58(51,57-29-14-6-5-7-15-29)45-28(21-47)20-33(48)56-39(18-10-11-19-39)27-12-8-9-13-27/h5-7,14-17,21,24-28,31,34-35H,8-13,18-20,22H2,1-4H3,(H,45,51)(H2,42,43,44)/t28-,31+,34+,35+,40-,58+/m0/s1.

What are the key properties of (1-cyclopentylcyclopentyl) (3S)-3-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-oxobutanoate?

(1-cyclopentylcyclopentyl) (3S)-3-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-oxobutanoate has a molecular weight of 822.85 g/mol, XLogP of 5.36, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1-cyclopentylcyclopentyl) (3S)-3-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-oxobutanoate is sourced from PubChem (CID 177305108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).