N-cyclohexyl-2-[18-[1-[cyclohexyl(ethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(3-ethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-ethyl-4-methylsulfanylbutanamide

C82H88N4O10S2 — CID 167320148

About N-cyclohexyl-2-[18-[1-[cyclohexyl(ethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(3-ethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-ethyl-4-methylsulfanylbutanamide

N-cyclohexyl-2-[18-[1-[cyclohexyl(ethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(3-ethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-ethyl-4-methylsulfanylbutanamide (PubChem CID 167320148) has the molecular formula C82H88N4O10S2 and a molecular weight of 1353.76 g/mol. Its IUPAC name is N-cyclohexyl-2-[18-[1-[cyclohexyl(ethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(3-ethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-ethyl-4-methylsulfanylbutanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[18-[1-[cyclohexyl(ethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(3-ethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-ethyl-4-methylsulfanylbutanamide
• PubChem CID: 167320148
• Molecular Formula: C82H88N4O10S2
• Molecular Weight: 1353.76 g/mol
• Exact Mass: 1352.59
• IUPAC Name: N-cyclohexyl-2-[18-[1-[cyclohexyl(ethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(3-ethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-ethyl-4-methylsulfanylbutanamide
• SMILES: CCc1cccc(Oc2cc3c4c(cc(Oc5cccc(CC)c5)c5c6c(Oc7cccc(CC)c7)cc7c8c(cc(Oc9cccc(CC)c9)c(c2c45)c86)C(=O)N(C(CCSC)C(=O)N(CC)C2CCCCC2)C7=O)C(=O)N(C(CCSC)C(=O)N(CC)C2CCCCC2)C3=O)c1
• InChI: InChI=1S/C82H88N4O10S2/c1-9-49-25-21-33-55(41-49)93-65-45-59-69-60(78(88)85(77(59)87)63(37-39-97-7)81(91)83(13-5)53-29-17-15-18-30-53)47-67(95-57-35-23-27-51(11-3)43-57)73-74-68(96-58-36-24-28-52(12-4)44-58)48-62-70-61(46-66(72(76(70)74)71(65)75(69)73)94-56-34-22-26-50(10-2)42-56)79(89)86(80(62)90)64(38-40-98-8)82(92)84(14-6)54-31-19-16-20-32-54/h21-28,33-36,41-48,53-54,63-64H,9-20,29-32,37-40H2,1-8H3
• InChIKey: YACWSAPMMBJHNY-UHFFFAOYSA-N
• XLogP: 18.95
• TPSA: 152.30 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1353.76
LogP ≤ 5	18.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[18-[1-[cyclohexyl(ethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(3-ethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-ethyl-4-methylsulfanylbutanamide?

The IUPAC name of N-cyclohexyl-2-[18-[1-[cyclohexyl(ethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(3-ethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-ethyl-4-methylsulfanylbutanamide (CID 167320148) is N-cyclohexyl-2-[18-[1-[cyclohexyl(ethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(3-ethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-ethyl-4-methylsulfanylbutanamide.

What is the SMILES notation for N-cyclohexyl-2-[18-[1-[cyclohexyl(ethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(3-ethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-ethyl-4-methylsulfanylbutanamide?

The canonical SMILES for N-cyclohexyl-2-[18-[1-[cyclohexyl(ethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(3-ethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-ethyl-4-methylsulfanylbutanamide is CCc1cccc(Oc2cc3c4c(cc(Oc5cccc(CC)c5)c5c6c(Oc7cccc(CC)c7)cc7c8c(cc(Oc9cccc(CC)c9)c(c2c45)c86)C(=O)N(C(CCSC)C(=O)N(CC)C2CCCCC2)C7=O)C(=O)N(C(CCSC)C(=O)N(CC)C2CCCCC2)C3=O)c1.

What is the InChIKey of N-cyclohexyl-2-[18-[1-[cyclohexyl(ethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(3-ethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-ethyl-4-methylsulfanylbutanamide?

The InChIKey is YACWSAPMMBJHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H88N4O10S2/c1-9-49-25-21-33-55(41-49)93-65-45-59-69-60(78(88)85(77(59)87)63(37-39-97-7)81(91)83(13-5)53-29-17-15-18-30-53)47-67(95-57-35-23-27-51(11-3)43-57)73-74-68(96-58-36-24-28-52(12-4)44-58)48-62-70-61(46-66(72(76(70)74)71(65)75(69)73)94-56-34-22-26-50(10-2)42-56)79(89)86(80(62)90)64(38-40-98-8)82(92)84(14-6)54-31-19-16-20-32-54/h21-28,33-36,41-48,53-54,63-64H,9-20,29-32,37-40H2,1-8H3.

What are the key properties of N-cyclohexyl-2-[18-[1-[cyclohexyl(ethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(3-ethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-ethyl-4-methylsulfanylbutanamide?

N-cyclohexyl-2-[18-[1-[cyclohexyl(ethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(3-ethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-ethyl-4-methylsulfanylbutanamide has a molecular weight of 1353.76 g/mol, XLogP of 18.95, 26 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[18-[1-[cyclohexyl(ethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-11,14,22,26-tetrakis(3-ethylphenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-N-ethyl-4-methylsulfanylbutanamide is sourced from PubChem (CID 167320148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).