2-ethenylpenta-2,4-dienyl N-[1,3-bis[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamate

C45H79N7O14 — CID 123689007

About 2-ethenylpenta-2,4-dienyl N-[1,3-bis[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamate

2-ethenylpenta-2,4-dienyl N-[1,3-bis[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamate (PubChem CID 123689007) has the molecular formula C45H79N7O14 and a molecular weight of 942.16 g/mol. Its IUPAC name is 2-ethenylpenta-2,4-dienyl N-[1,3-bis[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-ethenylpenta-2,4-dienyl N-[1,3-bis[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamate
• PubChem CID: 123689007
• Molecular Formula: C45H79N7O14
• Molecular Weight: 942.16 g/mol
• Exact Mass: 941.57
• IUPAC Name: 2-ethenylpenta-2,4-dienyl N-[1,3-bis[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamate
• SMILES: C=CC=C(C=C)COC(=O)NC(COCCC(=O)NCCCNC(=O)OC(C)(C)C)(COCCC(=O)NCCCNC(=O)OC(C)(C)C)COCCC(=O)NCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C45H79N7O14/c1-12-17-34(13-2)30-63-41(59)52-45(31-60-27-18-35(53)46-21-14-24-49-38(56)64-42(3,4)5,32-61-28-19-36(54)47-22-15-25-50-39(57)65-43(6,7)8)33-62-29-20-37(55)48-23-16-26-51-40(58)66-44(9,10)11/h12-13,17H,1-2,14-16,18-33H2,3-11H3,(H,46,53)(H,47,54)(H,48,55)(H,49,56)(H,50,57)(H,51,58)(H,52,59)
• InChIKey: OSMJGNGSETYIHV-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 268.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 32
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.16
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	7
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethenylpenta-2,4-dienyl N-[1,3-bis[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamate?

The IUPAC name of 2-ethenylpenta-2,4-dienyl N-[1,3-bis[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamate (CID 123689007) is 2-ethenylpenta-2,4-dienyl N-[1,3-bis[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamate.

What is the SMILES notation for 2-ethenylpenta-2,4-dienyl N-[1,3-bis[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamate?

The canonical SMILES for 2-ethenylpenta-2,4-dienyl N-[1,3-bis[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamate is C=CC=C(C=C)COC(=O)NC(COCCC(=O)NCCCNC(=O)OC(C)(C)C)(COCCC(=O)NCCCNC(=O)OC(C)(C)C)COCCC(=O)NCCCNC(=O)OC(C)(C)C.

What is the InChIKey of 2-ethenylpenta-2,4-dienyl N-[1,3-bis[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamate?

The InChIKey is OSMJGNGSETYIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H79N7O14/c1-12-17-34(13-2)30-63-41(59)52-45(31-60-27-18-35(53)46-21-14-24-49-38(56)64-42(3,4)5,32-61-28-19-36(54)47-22-15-25-50-39(57)65-43(6,7)8)33-62-29-20-37(55)48-23-16-26-51-40(58)66-44(9,10)11/h12-13,17H,1-2,14-16,18-33H2,3-11H3,(H,46,53)(H,47,54)(H,48,55)(H,49,56)(H,50,57)(H,51,58)(H,52,59).

What are the key properties of 2-ethenylpenta-2,4-dienyl N-[1,3-bis[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamate?

2-ethenylpenta-2,4-dienyl N-[1,3-bis[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamate has a molecular weight of 942.16 g/mol, XLogP of 4.06, 32 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethenylpenta-2,4-dienyl N-[1,3-bis[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamate is sourced from PubChem (CID 123689007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).