bis(ethoxycarbonyloxy)methoxy-[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(1R,5S)-6-ethoxycarbonyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium

C38H50N6O14P+ — CID 66712763

About bis(ethoxycarbonyloxy)methoxy-[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(1R,5S)-6-ethoxycarbonyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium

bis(ethoxycarbonyloxy)methoxy-[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(1R,5S)-6-ethoxycarbonyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium (PubChem CID 66712763) has the molecular formula C38H50N6O14P+ and a molecular weight of 845.82 g/mol. Its IUPAC name is bis(ethoxycarbonyloxy)methoxy-[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(1R,5S)-6-ethoxycarbonyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium.

Molecular Properties

• Compound Name: bis(ethoxycarbonyloxy)methoxy-[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(1R,5S)-6-ethoxycarbonyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium
• PubChem CID: 66712763
• Molecular Formula: C38H50N6O14P+
• Molecular Weight: 845.82 g/mol
• Exact Mass: 845.31
• IUPAC Name: bis(ethoxycarbonyloxy)methoxy-[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(1R,5S)-6-ethoxycarbonyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium
• SMILES: CCCCOC(=O)N1CCN(C(=O)[C@H](C[P+](=O)OC(OC(=O)OCC)OC(=O)OCC)NC(=O)c2cc(N3C[C@@H]4C(C(=O)OCC)[C@@H]4C3)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C38H49N6O14P/c1-5-9-19-55-35(48)43-17-15-42(16-18-43)33(46)28(23-59(51)58-38(56-36(49)53-7-3)57-37(50)54-8-4)40-32(45)27-20-29(41-31(39-27)24-13-11-10-12-14-24)44-21-25-26(22-44)30(25)34(47)52-6-2/h10-14,20,25-26,28,30,38H,5-9,15-19,21-23H2,1-4H3/p+1/t25-,26+,28-,30?/m0/s1
• InChIKey: GREVMSPGSGXVGQ-LTNJIURBSA-O
• XLogP: 3.96
• TPSA: 231.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.82
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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 bis(ethoxycarbonyloxy)methoxy-[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(1R,5S)-6-ethoxycarbonyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium?

The IUPAC name of bis(ethoxycarbonyloxy)methoxy-[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(1R,5S)-6-ethoxycarbonyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium (CID 66712763) is bis(ethoxycarbonyloxy)methoxy-[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(1R,5S)-6-ethoxycarbonyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium.

What is the SMILES notation for bis(ethoxycarbonyloxy)methoxy-[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(1R,5S)-6-ethoxycarbonyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium?

The canonical SMILES for bis(ethoxycarbonyloxy)methoxy-[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(1R,5S)-6-ethoxycarbonyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium is CCCCOC(=O)N1CCN(C(=O)[C@H](C[P+](=O)OC(OC(=O)OCC)OC(=O)OCC)NC(=O)c2cc(N3C[C@@H]4C(C(=O)OCC)[C@@H]4C3)nc(-c3ccccc3)n2)CC1.

What is the InChIKey of bis(ethoxycarbonyloxy)methoxy-[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(1R,5S)-6-ethoxycarbonyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium?

The InChIKey is GREVMSPGSGXVGQ-LTNJIURBSA-O. The full InChI is InChI=1S/C38H49N6O14P/c1-5-9-19-55-35(48)43-17-15-42(16-18-43)33(46)28(23-59(51)58-38(56-36(49)53-7-3)57-37(50)54-8-4)40-32(45)27-20-29(41-31(39-27)24-13-11-10-12-14-24)44-21-25-26(22-44)30(25)34(47)52-6-2/h10-14,20,25-26,28,30,38H,5-9,15-19,21-23H2,1-4H3/p+1/t25-,26+,28-,30?/m0/s1.

What are the key properties of bis(ethoxycarbonyloxy)methoxy-[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(1R,5S)-6-ethoxycarbonyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium?

bis(ethoxycarbonyloxy)methoxy-[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(1R,5S)-6-ethoxycarbonyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium has a molecular weight of 845.82 g/mol, XLogP of 3.96, 18 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for bis(ethoxycarbonyloxy)methoxy-[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(1R,5S)-6-ethoxycarbonyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium is sourced from PubChem (CID 66712763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).