4-chloro-N-[2-[4-[1-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-(2-morpholin-4-ylethyl)amino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide

C51H72ClN5O5 — CID 67093313

IUPAC4-chloro-N-[2-[4-[1-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-(2-morpholin-4-ylethyl)amino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCN(CCNC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)CCN1CCOCC1
InChIInChI=1S/C51H72ClN5O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-48(58)53-34-36-56(38-39-57-40-42-61-43-41-57)37-35-55-50(60)51(2,3)62-47-30-24-44(25-31-47)32-33-54-49(59)45-26-28-46(52)29-27-45/h5-6,8-9,11-12,14-15,17-18,20-21,24-31H,4,7,10,13,16,19,22-23,32-43H2,1-3H3,(H,53,58)(H,54,59)(H,55,60)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-
InChIKeyWOUFPLABOHKHTL-YNUSHXQLSA-N
MW870.62 g/mol
LogP8.81
Rot. Bonds30

About 4-chloro-N-[2-[4-[1-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-(2-morpholin-4-ylethyl)amino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide

4-chloro-N-[2-[4-[1-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-(2-morpholin-4-ylethyl)amino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide (PubChem CID 67093313) has the molecular formula C51H72ClN5O5 and a molecular weight of 870.62 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-[1-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-(2-morpholin-4-ylethyl)amino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[4-[1-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-(2-morpholin-4-ylethyl)amino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide
PubChem CID67093313
Molecular FormulaC51H72ClN5O5
Molecular Weight870.62 g/mol
Exact Mass869.52
IUPAC Name4-chloro-N-[2-[4-[1-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-(2-morpholin-4-ylethyl)amino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCN(CCNC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)CCN1CCOCC1
InChIInChI=1S/C51H72ClN5O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-48(58)53-34-36-56(38-39-57-40-42-61-43-41-57)37-35-55-50(60)51(2,3)62-47-30-24-44(25-31-47)32-33-54-49(59)45-26-28-46(52)29-27-45/h5-6,8-9,11-12,14-15,17-18,20-21,24-31H,4,7,10,13,16,19,22-23,32-43H2,1-3H3,(H,53,58)(H,54,59)(H,55,60)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-
InChIKeyWOUFPLABOHKHTL-YNUSHXQLSA-N
XLogP8.81
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.62
LogP ≤ 58.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-chloro-N-[2-[4-[1-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-(2-morpholin-4-ylethyl)amino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide with MolForge

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Related Compounds

4-chloro-N-[2-[4-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide
CID 51031050
4-chloro-N-[2-[4-[1-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide
CID 51347560
4-chloro-N-[2-[4-[1-[[1-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-methylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide
CID 77224869
methyl 3-[[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]amino]-2-(docosa-4,7,10,13,16,19-hexaenoylamino)propanoate
CID 67093814
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 51347872
N-[2-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 75628677
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-3-hydroxypentyl]docosa-4,7,10,13,16,19-hexaenamide
CID 67094033
4-chloro-N-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]benzamide;ethane;propane
CID 144618538
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethylamino]propyl]docosa-4,7,10,13,16,19-hexaenamide
CID 67093578
4-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]benzamide
CID 118539550
2-(4-chlorophenoxy)-2-methyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 3973227
3-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)propanamide
CID 127118554

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-[1-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-(2-morpholin-4-ylethyl)amino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[2-[4-[1-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-(2-morpholin-4-ylethyl)amino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide (CID 67093313) is 4-chloro-N-[2-[4-[1-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-(2-morpholin-4-ylethyl)amino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[4-[1-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-(2-morpholin-4-ylethyl)amino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[4-[1-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-(2-morpholin-4-ylethyl)amino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCN(CCNC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)CCN1CCOCC1.
What is the InChIKey of 4-chloro-N-[2-[4-[1-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-(2-morpholin-4-ylethyl)amino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide?
The InChIKey is WOUFPLABOHKHTL-YNUSHXQLSA-N. The full InChI is InChI=1S/C51H72ClN5O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-48(58)53-34-36-56(38-39-57-40-42-61-43-41-57)37-35-55-50(60)51(2,3)62-47-30-24-44(25-31-47)32-33-54-49(59)45-26-28-46(52)29-27-45/h5-6,8-9,11-12,14-15,17-18,20-21,24-31H,4,7,10,13,16,19,22-23,32-43H2,1-3H3,(H,53,58)(H,54,59)(H,55,60)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-.
What are the key properties of 4-chloro-N-[2-[4-[1-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-(2-morpholin-4-ylethyl)amino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide?
4-chloro-N-[2-[4-[1-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-(2-morpholin-4-ylethyl)amino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide has a molecular weight of 870.62 g/mol, XLogP of 8.81, 30 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[4-[1-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-(2-morpholin-4-ylethyl)amino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide is sourced from PubChem (CID 67093313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).