N-cyclohexyl-2-[18-[1-[cyclohexyl(propyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)phenoxy]-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]-3-(4-hydroxyphenyl)-N-propylpropanamide

C96H92N4O20 — CID 166049083

About N-cyclohexyl-2-[18-[1-[cyclohexyl(propyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)phenoxy]-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]-3-(4-hydroxyphenyl)-N-propylpropanamide

N-cyclohexyl-2-[18-[1-[cyclohexyl(propyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)phenoxy]-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]-3-(4-hydroxyphenyl)-N-propylpropanamide (PubChem CID 166049083) has the molecular formula C96H92N4O20 and a molecular weight of 1621.80 g/mol. Its IUPAC name is N-cyclohexyl-2-[18-[1-[cyclohexyl(propyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)phenoxy]-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]-3-(4-hydroxyphenyl)-N-propylpropanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[18-[1-[cyclohexyl(propyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)phenoxy]-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]-3-(4-hydroxyphenyl)-N-propylpropanamide
• PubChem CID: 166049083
• Molecular Formula: C96H92N4O20
• Molecular Weight: 1621.80 g/mol
• Exact Mass: 1620.63
• IUPAC Name: N-cyclohexyl-2-[18-[1-[cyclohexyl(propyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)phenoxy]-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]-3-(4-hydroxyphenyl)-N-propylpropanamide
• SMILES: CCCN(C(=O)C(Cc1ccc(O)cc1)N1C(=O)c2cc(Oc3cccc(OCC4CO4)c3)c3c4c(Oc5cccc(OCC6CO6)c5)cc5c6c(cc(Oc7cccc(OCC8CO8)c7)c(c7c(Oc8cccc(OCC9CO9)c8)cc(c2c37)C1=O)c64)C(=O)N(C(Cc1ccc(O)cc1)C(=O)N(CCC)C1CCCCC1)C5=O)C1CCCCC1
• InChI: InChI=1S/C96H92N4O20/c1-3-35-97(57-15-7-5-8-16-57)95(107)77(37-55-27-31-59(101)32-28-55)99-91(103)73-43-79(117-65-23-11-19-61(39-65)109-47-69-51-113-69)85-87-81(119-67-25-13-21-63(41-67)111-49-71-53-115-71)45-75-84-76(94(106)100(93(75)105)78(38-56-29-33-60(102)34-30-56)96(108)98(36-4-2)58-17-9-6-10-18-58)46-82(120-68-26-14-22-64(42-68)112-50-72-54-116-72)88(90(84)87)86-80(44-74(92(99)104)83(73)89(85)86)118-66-24-12-20-62(40-66)110-48-70-52-114-70/h11-14,19-34,39-46,57-58,69-72,77-78,101-102H,3-10,15-18,35-38,47-54H2,1-2H3
• InChIKey: OSQXGCJBYQGQHK-UHFFFAOYSA-N
• XLogP: 16.99
• TPSA: 279.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 34
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1621.80
LogP ≤ 5	16.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[18-[1-[cyclohexyl(propyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)phenoxy]-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]-3-(4-hydroxyphenyl)-N-propylpropanamide?

The IUPAC name of N-cyclohexyl-2-[18-[1-[cyclohexyl(propyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)phenoxy]-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]-3-(4-hydroxyphenyl)-N-propylpropanamide (CID 166049083) is N-cyclohexyl-2-[18-[1-[cyclohexyl(propyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)phenoxy]-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]-3-(4-hydroxyphenyl)-N-propylpropanamide.

What is the SMILES notation for N-cyclohexyl-2-[18-[1-[cyclohexyl(propyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)phenoxy]-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]-3-(4-hydroxyphenyl)-N-propylpropanamide?

The canonical SMILES for N-cyclohexyl-2-[18-[1-[cyclohexyl(propyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)phenoxy]-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]-3-(4-hydroxyphenyl)-N-propylpropanamide is CCCN(C(=O)C(Cc1ccc(O)cc1)N1C(=O)c2cc(Oc3cccc(OCC4CO4)c3)c3c4c(Oc5cccc(OCC6CO6)c5)cc5c6c(cc(Oc7cccc(OCC8CO8)c7)c(c7c(Oc8cccc(OCC9CO9)c8)cc(c2c37)C1=O)c64)C(=O)N(C(Cc1ccc(O)cc1)C(=O)N(CCC)C1CCCCC1)C5=O)C1CCCCC1.

What is the InChIKey of N-cyclohexyl-2-[18-[1-[cyclohexyl(propyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)phenoxy]-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]-3-(4-hydroxyphenyl)-N-propylpropanamide?

The InChIKey is OSQXGCJBYQGQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H92N4O20/c1-3-35-97(57-15-7-5-8-16-57)95(107)77(37-55-27-31-59(101)32-28-55)99-91(103)73-43-79(117-65-23-11-19-61(39-65)109-47-69-51-113-69)85-87-81(119-67-25-13-21-63(41-67)111-49-71-53-115-71)45-75-84-76(94(106)100(93(75)105)78(38-56-29-33-60(102)34-30-56)96(108)98(36-4-2)58-17-9-6-10-18-58)46-82(120-68-26-14-22-64(42-68)112-50-72-54-116-72)88(90(84)87)86-80(44-74(92(99)104)83(73)89(85)86)118-66-24-12-20-62(40-66)110-48-70-52-114-70/h11-14,19-34,39-46,57-58,69-72,77-78,101-102H,3-10,15-18,35-38,47-54H2,1-2H3.

What are the key properties of N-cyclohexyl-2-[18-[1-[cyclohexyl(propyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)phenoxy]-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]-3-(4-hydroxyphenyl)-N-propylpropanamide?

N-cyclohexyl-2-[18-[1-[cyclohexyl(propyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)phenoxy]-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]-3-(4-hydroxyphenyl)-N-propylpropanamide has a molecular weight of 1621.80 g/mol, XLogP of 16.99, 34 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[18-[1-[cyclohexyl(propyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)phenoxy]-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]-3-(4-hydroxyphenyl)-N-propylpropanamide is sourced from PubChem (CID 166049083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).