ethyl (1R,5S)-3-[6-[[(2R)-3-[bis(ethoxycarbonyloxymethoxy)phosphoryl]-1-(4-butoxycarbonylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

C39H53N6O15P — CID 89043830

About ethyl (1R,5S)-3-[6-[[(2R)-3-[bis(ethoxycarbonyloxymethoxy)phosphoryl]-1-(4-butoxycarbonylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

ethyl (1R,5S)-3-[6-[[(2R)-3-[bis(ethoxycarbonyloxymethoxy)phosphoryl]-1-(4-butoxycarbonylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 89043830) has the molecular formula C39H53N6O15P and a molecular weight of 876.85 g/mol. Its IUPAC name is ethyl (1R,5S)-3-[6-[[(2R)-3-[bis(ethoxycarbonyloxymethoxy)phosphoryl]-1-(4-butoxycarbonylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (1R,5S)-3-[6-[[(2R)-3-[bis(ethoxycarbonyloxymethoxy)phosphoryl]-1-(4-butoxycarbonylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
• PubChem CID: 89043830
• Molecular Formula: C39H53N6O15P
• Molecular Weight: 876.85 g/mol
• Exact Mass: 876.33
• IUPAC Name: ethyl (1R,5S)-3-[6-[[(2R)-3-[bis(ethoxycarbonyloxymethoxy)phosphoryl]-1-(4-butoxycarbonylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
• SMILES: CCCCOC(=O)N1CCN(C(=O)[C@H](CP(=O)(OCOC(=O)OCC)OCOC(=O)OCC)NC(=O)c2cc(N3C[C@@H]4C(C(=O)OCC)[C@@H]4C3)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C39H53N6O15P/c1-5-9-19-56-37(49)44-17-15-43(16-18-44)35(47)30(23-61(52,59-24-57-38(50)54-7-3)60-25-58-39(51)55-8-4)41-34(46)29-20-31(42-33(40-29)26-13-11-10-12-14-26)45-21-27-28(22-45)32(27)36(48)53-6-2/h10-14,20,27-28,30,32H,5-9,15-19,21-25H2,1-4H3,(H,41,46)/t27-,28+,30-,32?/m0/s1
• InChIKey: BOOJXFIXNFJTTH-DDNMVGGASA-N
• XLogP: 4.06
• TPSA: 240.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.85
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S)-3-[6-[[(2R)-3-[bis(ethoxycarbonyloxymethoxy)phosphoryl]-1-(4-butoxycarbonylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?

The IUPAC name of ethyl (1R,5S)-3-[6-[[(2R)-3-[bis(ethoxycarbonyloxymethoxy)phosphoryl]-1-(4-butoxycarbonylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 89043830) is ethyl (1R,5S)-3-[6-[[(2R)-3-[bis(ethoxycarbonyloxymethoxy)phosphoryl]-1-(4-butoxycarbonylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.

What is the SMILES notation for ethyl (1R,5S)-3-[6-[[(2R)-3-[bis(ethoxycarbonyloxymethoxy)phosphoryl]-1-(4-butoxycarbonylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?

The canonical SMILES for ethyl (1R,5S)-3-[6-[[(2R)-3-[bis(ethoxycarbonyloxymethoxy)phosphoryl]-1-(4-butoxycarbonylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is CCCCOC(=O)N1CCN(C(=O)[C@H](CP(=O)(OCOC(=O)OCC)OCOC(=O)OCC)NC(=O)c2cc(N3C[C@@H]4C(C(=O)OCC)[C@@H]4C3)nc(-c3ccccc3)n2)CC1.

What is the InChIKey of ethyl (1R,5S)-3-[6-[[(2R)-3-[bis(ethoxycarbonyloxymethoxy)phosphoryl]-1-(4-butoxycarbonylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?

The InChIKey is BOOJXFIXNFJTTH-DDNMVGGASA-N. The full InChI is InChI=1S/C39H53N6O15P/c1-5-9-19-56-37(49)44-17-15-43(16-18-44)35(47)30(23-61(52,59-24-57-38(50)54-7-3)60-25-58-39(51)55-8-4)41-34(46)29-20-31(42-33(40-29)26-13-11-10-12-14-26)45-21-27-28(22-45)32(27)36(48)53-6-2/h10-14,20,27-28,30,32H,5-9,15-19,21-25H2,1-4H3,(H,41,46)/t27-,28+,30-,32?/m0/s1.

What are the key properties of ethyl (1R,5S)-3-[6-[[(2R)-3-[bis(ethoxycarbonyloxymethoxy)phosphoryl]-1-(4-butoxycarbonylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?

ethyl (1R,5S)-3-[6-[[(2R)-3-[bis(ethoxycarbonyloxymethoxy)phosphoryl]-1-(4-butoxycarbonylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 876.85 g/mol, XLogP of 4.06, 20 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R,5S)-3-[6-[[(2R)-3-[bis(ethoxycarbonyloxymethoxy)phosphoryl]-1-(4-butoxycarbonylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 89043830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).