bis(ethoxycarbonyloxy)methoxy-[(2R)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium

C33H44N6O13P+ — CID 90713463

About bis(ethoxycarbonyloxy)methoxy-[(2R)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium

bis(ethoxycarbonyloxy)methoxy-[(2R)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium (PubChem CID 90713463) has the molecular formula C33H44N6O13P+ and a molecular weight of 763.72 g/mol. Its IUPAC name is bis(ethoxycarbonyloxy)methoxy-[(2R)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium.

Molecular Properties

• Compound Name: bis(ethoxycarbonyloxy)methoxy-[(2R)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium
• PubChem CID: 90713463
• Molecular Formula: C33H44N6O13P+
• Molecular Weight: 763.72 g/mol
• Exact Mass: 763.27
• IUPAC Name: bis(ethoxycarbonyloxy)methoxy-[(2R)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium
• SMILES: CCOC(=O)OC(OC(=O)OCC)O[P+](=O)C[C@H](NC(=O)c1cc(N2CC[C@H](OC)C2)nc(-c2ccccc2)n1)C(=O)N1CCN(C(=O)OCC)CC1
• InChI: InChI=1S/C33H43N6O13P/c1-5-47-30(42)38-17-15-37(16-18-38)29(41)25(21-53(45)52-33(50-31(43)48-6-2)51-32(44)49-7-3)35-28(40)24-19-26(39-14-13-23(20-39)46-4)36-27(34-24)22-11-9-8-10-12-22/h8-12,19,23,25,33H,5-7,13-18,20-21H2,1-4H3/p+1/t23-,25-/m0/s1
• InChIKey: BZWJKEOIBVYCEV-ZCYQVOJMSA-O
• XLogP: 3.16
• TPSA: 214.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.72
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-ethoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium?

The IUPAC name of bis(ethoxycarbonyloxy)methoxy-[(2R)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium (CID 90713463) is bis(ethoxycarbonyloxy)methoxy-[(2R)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium.

What is the SMILES notation for bis(ethoxycarbonyloxy)methoxy-[(2R)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium?

The canonical SMILES for bis(ethoxycarbonyloxy)methoxy-[(2R)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium is CCOC(=O)OC(OC(=O)OCC)O[P+](=O)C[C@H](NC(=O)c1cc(N2CC[C@H](OC)C2)nc(-c2ccccc2)n1)C(=O)N1CCN(C(=O)OCC)CC1.

What is the InChIKey of bis(ethoxycarbonyloxy)methoxy-[(2R)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium?

The InChIKey is BZWJKEOIBVYCEV-ZCYQVOJMSA-O. The full InChI is InChI=1S/C33H43N6O13P/c1-5-47-30(42)38-17-15-37(16-18-38)29(41)25(21-53(45)52-33(50-31(43)48-6-2)51-32(44)49-7-3)35-28(40)24-19-26(39-14-13-23(20-39)46-4)36-27(34-24)22-11-9-8-10-12-22/h8-12,19,23,25,33H,5-7,13-18,20-21H2,1-4H3/p+1/t23-,25-/m0/s1.

What are the key properties of bis(ethoxycarbonyloxy)methoxy-[(2R)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium?

bis(ethoxycarbonyloxy)methoxy-[(2R)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium has a molecular weight of 763.72 g/mol, XLogP of 3.16, 15 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis(ethoxycarbonyloxy)methoxy-[(2R)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium is sourced from PubChem (CID 90713463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).