5-[4-[[4-[5-[5-ethoxycarbonyloxy-3-ethyl-3-[4-(5-prop-2-enoyloxypentoxycarbonylamino)butylcarbamoyloxymethyl]pentoxy]carbonyloxy-3-ethyl-3-[4-(5-prop-2-enoyloxypentoxycarbonylamino)butylcarbamoyloxymethyl]pentoxy]carbonyloxy-2,2-diethylbutoxy]carbonylamino]butylcarbamoyloxy]pentyl prop-2-enoate

C71H120N6O27 — CID 59372722

IUPAC5-[4-[[4-[5-[5-ethoxycarbonyloxy-3-ethyl-3-[4-(5-prop-2-enoyloxypentoxycarbonylamino)butylcarbamoyloxymethyl]pentoxy]carbonyloxy-3-ethyl-3-[4-(5-prop-2-enoyloxypentoxycarbonylamino)butylcarbamoyloxymethyl]pentoxy]carbonyloxy-2,2-diethylbutoxy]carbonylamino]butylcarbamoyloxy]pentyl prop-2-enoate
SMILESC=CC(=O)OCCCCCOC(=O)NCCCCNC(=O)OCC(CC)(CC)CCOC(=O)OCCC(CC)(CCOC(=O)OCCC(CC)(CCOC(=O)OCC)COC(=O)NCCCCNC(=O)OCCCCCOC(=O)C=C)COC(=O)NCCCCNC(=O)OCCCCCOC(=O)C=C
InChIInChI=1S/C71H120N6O27/c1-9-57(78)91-43-26-17-29-46-94-60(81)72-37-20-23-40-75-63(84)102-54-69(12-4,13-5)32-49-98-67(88)99-51-35-71(15-7,56-104-65(86)77-42-25-22-39-74-62(83)96-48-31-19-28-45-93-59(80)11-3)36-53-101-68(89)100-52-34-70(14-6,33-50-97-66(87)90-16-8)55-103-64(85)76-41-24-21-38-73-61(82)95-47-30-18-27-44-92-58(79)10-2/h9-11H,1-3,12-56H2,4-8H3,(H,72,81)(H,73,82)(H,74,83)(H,75,84)(H,76,85)(H,77,86)
InChIKeyDZIVKUKWCPBSCN-UHFFFAOYSA-N
MW1489.76 g/mol
LogP11.41
Rot. Bonds62

About 5-[4-[[4-[5-[5-ethoxycarbonyloxy-3-ethyl-3-[4-(5-prop-2-enoyloxypentoxycarbonylamino)butylcarbamoyloxymethyl]pentoxy]carbonyloxy-3-ethyl-3-[4-(5-prop-2-enoyloxypentoxycarbonylamino)butylcarbamoyloxymethyl]pentoxy]carbonyloxy-2,2-diethylbutoxy]carbonylamino]butylcarbamoyloxy]pentyl prop-2-enoate

5-[4-[[4-[5-[5-ethoxycarbonyloxy-3-ethyl-3-[4-(5-prop-2-enoyloxypentoxycarbonylamino)butylcarbamoyloxymethyl]pentoxy]carbonyloxy-3-ethyl-3-[4-(5-prop-2-enoyloxypentoxycarbonylamino)butylcarbamoyloxymethyl]pentoxy]carbonyloxy-2,2-diethylbutoxy]carbonylamino]butylcarbamoyloxy]pentyl prop-2-enoate (PubChem CID 59372722) has the molecular formula C71H120N6O27 and a molecular weight of 1489.76 g/mol. Its IUPAC name is 5-[4-[[4-[5-[5-ethoxycarbonyloxy-3-ethyl-3-[4-(5-prop-2-enoyloxypentoxycarbonylamino)butylcarbamoyloxymethyl]pentoxy]carbonyloxy-3-ethyl-3-[4-(5-prop-2-enoyloxypentoxycarbonylamino)butylcarbamoyloxymethyl]pentoxy]carbonyloxy-2,2-diethylbutoxy]carbonylamino]butylcarbamoyloxy]pentyl prop-2-enoate.

Molecular Properties

Compound Name5-[4-[[4-[5-[5-ethoxycarbonyloxy-3-ethyl-3-[4-(5-prop-2-enoyloxypentoxycarbonylamino)butylcarbamoyloxymethyl]pentoxy]carbonyloxy-3-ethyl-3-[4-(5-prop-2-enoyloxypentoxycarbonylamino)butylcarbamoyloxymethyl]pentoxy]carbonyloxy-2,2-diethylbutoxy]carbonylamino]butylcarbamoyloxy]pentyl prop-2-enoate
PubChem CID59372722
Molecular FormulaC71H120N6O27
Molecular Weight1489.76 g/mol
Exact Mass1488.82
IUPAC Name5-[4-[[4-[5-[5-ethoxycarbonyloxy-3-ethyl-3-[4-(5-prop-2-enoyloxypentoxycarbonylamino)butylcarbamoyloxymethyl]pentoxy]carbonyloxy-3-ethyl-3-[4-(5-prop-2-enoyloxypentoxycarbonylamino)butylcarbamoyloxymethyl]pentoxy]carbonyloxy-2,2-diethylbutoxy]carbonylamino]butylcarbamoyloxy]pentyl prop-2-enoate
SMILESC=CC(=O)OCCCCCOC(=O)NCCCCNC(=O)OCC(CC)(CC)CCOC(=O)OCCC(CC)(CCOC(=O)OCCC(CC)(CCOC(=O)OCC)COC(=O)NCCCCNC(=O)OCCCCCOC(=O)C=C)COC(=O)NCCCCNC(=O)OCCCCCOC(=O)C=C
InChIInChI=1S/C71H120N6O27/c1-9-57(78)91-43-26-17-29-46-94-60(81)72-37-20-23-40-75-63(84)102-54-69(12-4,13-5)32-49-98-67(88)99-51-35-71(15-7,56-104-65(86)77-42-25-22-39-74-62(83)96-48-31-19-28-45-93-59(80)11-3)36-53-101-68(89)100-52-34-70(14-6,33-50-97-66(87)90-16-8)55-103-64(85)76-41-24-21-38-73-61(82)95-47-30-18-27-44-92-58(79)10-2/h9-11H,1-3,12-56H2,4-8H3,(H,72,81)(H,73,82)(H,74,83)(H,75,84)(H,76,85)(H,77,86)
InChIKeyDZIVKUKWCPBSCN-UHFFFAOYSA-N
XLogP11.41
TPSA415.47 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds62
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001489.76
LogP ≤ 511.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[4-[[4-[5-[5-ethoxycarbonyloxy-3-ethyl-3-[4-(5-prop-2-enoyloxypentoxycarbonylamino)butylcarbamoyloxymethyl]pentoxy]carbonyloxy-3-ethyl-3-[4-(5-prop-2-enoyloxypentoxycarbonylamino)butylcarbamoyloxymethyl]pentoxy]carbonyloxy-2,2-diethylbutoxy]carbonylamino]butylcarbamoyloxy]pentyl prop-2-enoate with MolForge

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Related Compounds

5-(ethoxycarbonylamino)pentyl prop-2-enoate
CID 118485730
[2-[[2-[6-[2,2-bis[6-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]hexylcarbamoyloxymethyl]butoxycarbonylamino]hexylcarbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 170013040
5-(ethoxycarbonylamino)pentyl ethyl carbonate
CID 91703064
3-[6-(3-prop-2-enoyloxypropoxycarbonylamino)hexylcarbamoyloxy]propyl prop-2-enoate
CID 58975893
2-[[2-(hydroxymethyl)-2-(2-prop-2-enoyloxyethylcarbamoyloxymethyl)butoxy]carbonylamino]ethyl prop-2-enoate
CID 162475101
2-(heptadecylcarbamoyloxy)ethyl prop-2-enoate
CID 171651423
2-(tetradecylcarbamoyloxy)ethyl prop-2-enoate
CID 171651397
2-(decylcarbamoyloxy)ethyl prop-2-enoate
CID 122555467
2-(octoxycarbonylamino)ethyl prop-2-enoate
CID 101151020
2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methane;4-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 161238542
2-[3-(2-prop-2-enoyloxyethoxycarbonylamino)propylcarbamoyloxy]ethyl prop-2-enoate
CID 87915817
3-(ethoxycarbonylamino)propyl ethyl carbonate
CID 91713462

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-[5-[5-ethoxycarbonyloxy-3-ethyl-3-[4-(5-prop-2-enoyloxypentoxycarbonylamino)butylcarbamoyloxymethyl]pentoxy]carbonyloxy-3-ethyl-3-[4-(5-prop-2-enoyloxypentoxycarbonylamino)butylcarbamoyloxymethyl]pentoxy]carbonyloxy-2,2-diethylbutoxy]carbonylamino]butylcarbamoyloxy]pentyl prop-2-enoate?
The IUPAC name of 5-[4-[[4-[5-[5-ethoxycarbonyloxy-3-ethyl-3-[4-(5-prop-2-enoyloxypentoxycarbonylamino)butylcarbamoyloxymethyl]pentoxy]carbonyloxy-3-ethyl-3-[4-(5-prop-2-enoyloxypentoxycarbonylamino)butylcarbamoyloxymethyl]pentoxy]carbonyloxy-2,2-diethylbutoxy]carbonylamino]butylcarbamoyloxy]pentyl prop-2-enoate (CID 59372722) is 5-[4-[[4-[5-[5-ethoxycarbonyloxy-3-ethyl-3-[4-(5-prop-2-enoyloxypentoxycarbonylamino)butylcarbamoyloxymethyl]pentoxy]carbonyloxy-3-ethyl-3-[4-(5-prop-2-enoyloxypentoxycarbonylamino)butylcarbamoyloxymethyl]pentoxy]carbonyloxy-2,2-diethylbutoxy]carbonylamino]butylcarbamoyloxy]pentyl prop-2-enoate.
What is the SMILES notation for 5-[4-[[4-[5-[5-ethoxycarbonyloxy-3-ethyl-3-[4-(5-prop-2-enoyloxypentoxycarbonylamino)butylcarbamoyloxymethyl]pentoxy]carbonyloxy-3-ethyl-3-[4-(5-prop-2-enoyloxypentoxycarbonylamino)butylcarbamoyloxymethyl]pentoxy]carbonyloxy-2,2-diethylbutoxy]carbonylamino]butylcarbamoyloxy]pentyl prop-2-enoate?
The canonical SMILES for 5-[4-[[4-[5-[5-ethoxycarbonyloxy-3-ethyl-3-[4-(5-prop-2-enoyloxypentoxycarbonylamino)butylcarbamoyloxymethyl]pentoxy]carbonyloxy-3-ethyl-3-[4-(5-prop-2-enoyloxypentoxycarbonylamino)butylcarbamoyloxymethyl]pentoxy]carbonyloxy-2,2-diethylbutoxy]carbonylamino]butylcarbamoyloxy]pentyl prop-2-enoate is C=CC(=O)OCCCCCOC(=O)NCCCCNC(=O)OCC(CC)(CC)CCOC(=O)OCCC(CC)(CCOC(=O)OCCC(CC)(CCOC(=O)OCC)COC(=O)NCCCCNC(=O)OCCCCCOC(=O)C=C)COC(=O)NCCCCNC(=O)OCCCCCOC(=O)C=C.
What is the InChIKey of 5-[4-[[4-[5-[5-ethoxycarbonyloxy-3-ethyl-3-[4-(5-prop-2-enoyloxypentoxycarbonylamino)butylcarbamoyloxymethyl]pentoxy]carbonyloxy-3-ethyl-3-[4-(5-prop-2-enoyloxypentoxycarbonylamino)butylcarbamoyloxymethyl]pentoxy]carbonyloxy-2,2-diethylbutoxy]carbonylamino]butylcarbamoyloxy]pentyl prop-2-enoate?
The InChIKey is DZIVKUKWCPBSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H120N6O27/c1-9-57(78)91-43-26-17-29-46-94-60(81)72-37-20-23-40-75-63(84)102-54-69(12-4,13-5)32-49-98-67(88)99-51-35-71(15-7,56-104-65(86)77-42-25-22-39-74-62(83)96-48-31-19-28-45-93-59(80)11-3)36-53-101-68(89)100-52-34-70(14-6,33-50-97-66(87)90-16-8)55-103-64(85)76-41-24-21-38-73-61(82)95-47-30-18-27-44-92-58(79)10-2/h9-11H,1-3,12-56H2,4-8H3,(H,72,81)(H,73,82)(H,74,83)(H,75,84)(H,76,85)(H,77,86).
What are the key properties of 5-[4-[[4-[5-[5-ethoxycarbonyloxy-3-ethyl-3-[4-(5-prop-2-enoyloxypentoxycarbonylamino)butylcarbamoyloxymethyl]pentoxy]carbonyloxy-3-ethyl-3-[4-(5-prop-2-enoyloxypentoxycarbonylamino)butylcarbamoyloxymethyl]pentoxy]carbonyloxy-2,2-diethylbutoxy]carbonylamino]butylcarbamoyloxy]pentyl prop-2-enoate?
5-[4-[[4-[5-[5-ethoxycarbonyloxy-3-ethyl-3-[4-(5-prop-2-enoyloxypentoxycarbonylamino)butylcarbamoyloxymethyl]pentoxy]carbonyloxy-3-ethyl-3-[4-(5-prop-2-enoyloxypentoxycarbonylamino)butylcarbamoyloxymethyl]pentoxy]carbonyloxy-2,2-diethylbutoxy]carbonylamino]butylcarbamoyloxy]pentyl prop-2-enoate has a molecular weight of 1489.76 g/mol, XLogP of 11.41, 62 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-[5-[5-ethoxycarbonyloxy-3-ethyl-3-[4-(5-prop-2-enoyloxypentoxycarbonylamino)butylcarbamoyloxymethyl]pentoxy]carbonyloxy-3-ethyl-3-[4-(5-prop-2-enoyloxypentoxycarbonylamino)butylcarbamoyloxymethyl]pentoxy]carbonyloxy-2,2-diethylbutoxy]carbonylamino]butylcarbamoyloxy]pentyl prop-2-enoate is sourced from PubChem (CID 59372722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).