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

C37H52N6O13P+ — CID 90758632

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

bis(propan-2-yloxycarbonyloxy)methoxy-[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium (PubChem CID 90758632) has the molecular formula C37H52N6O13P+ and a molecular weight of 819.83 g/mol. Its IUPAC name is bis(propan-2-yloxycarbonyloxy)methoxy-[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium.

Molecular Properties

• Compound Name: bis(propan-2-yloxycarbonyloxy)methoxy-[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium
• PubChem CID: 90758632
• Molecular Formula: C37H52N6O13P+
• Molecular Weight: 819.83 g/mol
• Exact Mass: 819.33
• IUPAC Name: bis(propan-2-yloxycarbonyloxy)methoxy-[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium
• SMILES: CCCCOC(=O)N1CCN(C(=O)[C@H](C[P+](=O)OC(OC(=O)OC(C)C)OC(=O)OC(C)C)NC(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C37H51N6O13P/c1-7-8-20-51-34(46)42-18-16-41(17-19-42)33(45)29(23-57(49)56-37(54-35(47)52-24(2)3)55-36(48)53-25(4)5)39-32(44)28-21-30(43-15-14-27(22-43)50-6)40-31(38-28)26-12-10-9-11-13-26/h9-13,21,24-25,27,29,37H,7-8,14-20,22-23H2,1-6H3/p+1/t27-,29-/m0/s1
• InChIKey: SAZFDSHJQXOAOE-YTMVLYRLSA-O
• XLogP: 4.71
• TPSA: 214.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.83
LogP ≤ 5	4.71
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': '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(propan-2-yloxycarbonyloxy)methoxy-[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium?

The IUPAC name of bis(propan-2-yloxycarbonyloxy)methoxy-[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium (CID 90758632) is bis(propan-2-yloxycarbonyloxy)methoxy-[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium.

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

The canonical SMILES for bis(propan-2-yloxycarbonyloxy)methoxy-[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium is CCCCOC(=O)N1CCN(C(=O)[C@H](C[P+](=O)OC(OC(=O)OC(C)C)OC(=O)OC(C)C)NC(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3ccccc3)n2)CC1.

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

The InChIKey is SAZFDSHJQXOAOE-YTMVLYRLSA-O. The full InChI is InChI=1S/C37H51N6O13P/c1-7-8-20-51-34(46)42-18-16-41(17-19-42)33(45)29(23-57(49)56-37(54-35(47)52-24(2)3)55-36(48)53-25(4)5)39-32(44)28-21-30(43-15-14-27(22-43)50-6)40-31(38-28)26-12-10-9-11-13-26/h9-13,21,24-25,27,29,37H,7-8,14-20,22-23H2,1-6H3/p+1/t27-,29-/m0/s1.

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

bis(propan-2-yloxycarbonyloxy)methoxy-[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium has a molecular weight of 819.83 g/mol, XLogP of 4.71, 17 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis(propan-2-yloxycarbonyloxy)methoxy-[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium is sourced from PubChem (CID 90758632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).