[2,2-bis(butylcarbamoyloxymethyl)-3-(4,4-diethoxyhexylcarbamoyloxy)propyl] 2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-3-hydroxyphenoxy]propanoate

C63H77N5O12 — CID 136510256

About [2,2-bis(butylcarbamoyloxymethyl)-3-(4,4-diethoxyhexylcarbamoyloxy)propyl] 2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-3-hydroxyphenoxy]propanoate

[2,2-bis(butylcarbamoyloxymethyl)-3-(4,4-diethoxyhexylcarbamoyloxy)propyl] 2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-3-hydroxyphenoxy]propanoate (PubChem CID 136510256) has the molecular formula C63H77N5O12 and a molecular weight of 1096.33 g/mol. Its IUPAC name is [2,2-bis(butylcarbamoyloxymethyl)-3-(4,4-diethoxyhexylcarbamoyloxy)propyl] 2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-3-hydroxyphenoxy]propanoate.

Molecular Properties

• Compound Name: [2,2-bis(butylcarbamoyloxymethyl)-3-(4,4-diethoxyhexylcarbamoyloxy)propyl] 2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-3-hydroxyphenoxy]propanoate
• PubChem CID: 136510256
• Molecular Formula: C63H77N5O12
• Molecular Weight: 1096.33 g/mol
• Exact Mass: 1095.56
• IUPAC Name: [2,2-bis(butylcarbamoyloxymethyl)-3-(4,4-diethoxyhexylcarbamoyloxy)propyl] 2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-3-hydroxyphenoxy]propanoate
• SMILES: CCCCNC(=O)OCC(COC(=O)NCCCC)(COC(=O)NCCCC(CC)(OCC)OCC)COC(=O)C(C)Oc1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(O)c1
• InChI: InChI=1S/C63H77N5O12/c1-7-12-36-64-59(71)75-42-62(43-76-60(72)65-37-13-8-2,44-77-61(73)66-38-20-35-63(9-3,78-10-4)79-11-5)41-74-58(70)45(6)80-52-33-34-53(56(69)39-52)55-40-54(50-29-25-48(26-30-50)46-21-16-14-17-22-46)67-57(68-55)51-31-27-49(28-32-51)47-23-18-15-19-24-47/h14-19,21-34,39-40,45,69H,7-13,20,35-38,41-44H2,1-6H3,(H,64,71)(H,65,72)(H,66,73)
• InChIKey: AJEQGLBXVBMHNZ-UHFFFAOYSA-N
• XLogP: 12.55
• TPSA: 214.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.33
LogP ≤ 5	12.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of [2,2-bis(butylcarbamoyloxymethyl)-3-(4,4-diethoxyhexylcarbamoyloxy)propyl] 2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-3-hydroxyphenoxy]propanoate?

The IUPAC name of [2,2-bis(butylcarbamoyloxymethyl)-3-(4,4-diethoxyhexylcarbamoyloxy)propyl] 2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-3-hydroxyphenoxy]propanoate (CID 136510256) is [2,2-bis(butylcarbamoyloxymethyl)-3-(4,4-diethoxyhexylcarbamoyloxy)propyl] 2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-3-hydroxyphenoxy]propanoate.

What is the SMILES notation for [2,2-bis(butylcarbamoyloxymethyl)-3-(4,4-diethoxyhexylcarbamoyloxy)propyl] 2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-3-hydroxyphenoxy]propanoate?

The canonical SMILES for [2,2-bis(butylcarbamoyloxymethyl)-3-(4,4-diethoxyhexylcarbamoyloxy)propyl] 2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-3-hydroxyphenoxy]propanoate is CCCCNC(=O)OCC(COC(=O)NCCCC)(COC(=O)NCCCC(CC)(OCC)OCC)COC(=O)C(C)Oc1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(O)c1.

What is the InChIKey of [2,2-bis(butylcarbamoyloxymethyl)-3-(4,4-diethoxyhexylcarbamoyloxy)propyl] 2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-3-hydroxyphenoxy]propanoate?

The InChIKey is AJEQGLBXVBMHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H77N5O12/c1-7-12-36-64-59(71)75-42-62(43-76-60(72)65-37-13-8-2,44-77-61(73)66-38-20-35-63(9-3,78-10-4)79-11-5)41-74-58(70)45(6)80-52-33-34-53(56(69)39-52)55-40-54(50-29-25-48(26-30-50)46-21-16-14-17-22-46)67-57(68-55)51-31-27-49(28-32-51)47-23-18-15-19-24-47/h14-19,21-34,39-40,45,69H,7-13,20,35-38,41-44H2,1-6H3,(H,64,71)(H,65,72)(H,66,73).

What are the key properties of [2,2-bis(butylcarbamoyloxymethyl)-3-(4,4-diethoxyhexylcarbamoyloxy)propyl] 2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-3-hydroxyphenoxy]propanoate?

[2,2-bis(butylcarbamoyloxymethyl)-3-(4,4-diethoxyhexylcarbamoyloxy)propyl] 2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-3-hydroxyphenoxy]propanoate has a molecular weight of 1096.33 g/mol, XLogP of 12.55, 31 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-bis(butylcarbamoyloxymethyl)-3-(4,4-diethoxyhexylcarbamoyloxy)propyl] 2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-3-hydroxyphenoxy]propanoate is sourced from PubChem (CID 136510256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).