methyl 3,5-bis[3-[[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]propoxy]benzoate;molecular hydrogen

C60H102N6O18 — CID 142065035

About methyl 3,5-bis[3-[[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]propoxy]benzoate;molecular hydrogen

methyl 3,5-bis[3-[[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]propoxy]benzoate;molecular hydrogen (PubChem CID 142065035) has the molecular formula C60H102N6O18 and a molecular weight of 1195.50 g/mol. Its IUPAC name is methyl 3,5-bis[3-[[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]propoxy]benzoate;molecular hydrogen.

Molecular Properties

• Compound Name: methyl 3,5-bis[3-[[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]propoxy]benzoate;molecular hydrogen
• PubChem CID: 142065035
• Molecular Formula: C60H102N6O18
• Molecular Weight: 1195.50 g/mol
• Exact Mass: 1194.73
• IUPAC Name: methyl 3,5-bis[3-[[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]propoxy]benzoate;molecular hydrogen
• SMILES: COC(=O)c1cc(OCCCNC(=O)c2cc(OCCCNC(=O)OC(C)(C)C)cc(OCCCNC(=O)OC(C)(C)C)c2)cc(OCCCNC(=O)c2cc(OCCCNC(=O)OC(C)(C)C)cc(OCCCNC(=O)OC(C)(C)C)c2)c1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C60H90N6O18.6H2/c1-57(2,3)81-53(70)63-22-16-28-75-44-32-41(33-45(38-44)76-29-17-23-64-54(71)82-58(4,5)6)50(67)61-20-14-26-79-48-36-43(52(69)74-13)37-49(40-48)80-27-15-21-62-51(68)42-34-46(77-30-18-24-65-55(72)83-59(7,8)9)39-47(35-42)78-31-19-25-66-56(73)84-60(10,11)12;;;;;;/h32-40H,14-31H2,1-13H3,(H,61,67)(H,62,68)(H,63,70)(H,64,71)(H,65,72)(H,66,73);6*1H
• InChIKey: LYULUDCYYAOZNT-UHFFFAOYSA-N
• XLogP: 10.52
• TPSA: 293.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 33
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1195.50
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	6
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'}

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-bis[3-[[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]propoxy]benzoate;molecular hydrogen?

The IUPAC name of methyl 3,5-bis[3-[[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]propoxy]benzoate;molecular hydrogen (CID 142065035) is methyl 3,5-bis[3-[[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]propoxy]benzoate;molecular hydrogen.

What is the SMILES notation for methyl 3,5-bis[3-[[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]propoxy]benzoate;molecular hydrogen?

The canonical SMILES for methyl 3,5-bis[3-[[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]propoxy]benzoate;molecular hydrogen is COC(=O)c1cc(OCCCNC(=O)c2cc(OCCCNC(=O)OC(C)(C)C)cc(OCCCNC(=O)OC(C)(C)C)c2)cc(OCCCNC(=O)c2cc(OCCCNC(=O)OC(C)(C)C)cc(OCCCNC(=O)OC(C)(C)C)c2)c1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of methyl 3,5-bis[3-[[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]propoxy]benzoate;molecular hydrogen?

The InChIKey is LYULUDCYYAOZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H90N6O18.6H2/c1-57(2,3)81-53(70)63-22-16-28-75-44-32-41(33-45(38-44)76-29-17-23-64-54(71)82-58(4,5)6)50(67)61-20-14-26-79-48-36-43(52(69)74-13)37-49(40-48)80-27-15-21-62-51(68)42-34-46(77-30-18-24-65-55(72)83-59(7,8)9)39-47(35-42)78-31-19-25-66-56(73)84-60(10,11)12;;;;;;/h32-40H,14-31H2,1-13H3,(H,61,67)(H,62,68)(H,63,70)(H,64,71)(H,65,72)(H,66,73);6*1H.

What are the key properties of methyl 3,5-bis[3-[[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]propoxy]benzoate;molecular hydrogen?

methyl 3,5-bis[3-[[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]propoxy]benzoate;molecular hydrogen has a molecular weight of 1195.50 g/mol, XLogP of 10.52, 33 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3,5-bis[3-[[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]propoxy]benzoate;molecular hydrogen is sourced from PubChem (CID 142065035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).