2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-oxopentyl]acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide;2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[9-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-8-oxononyl]acetamide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide

C200H205Cl4N37O34S4 — CID 158911085

IUPAC2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-oxopentyl]acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide;2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[9-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-8-oxononyl]acetamide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide
SMILESC=C1CCC(N2C(=O)c3cccc(OCC(=O)CCCCCCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(OCC(=O)CCCCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(OCC(=O)CCCCCNC(=O)C[C@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)c3C2=O)C(=O)N1.CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3OC)nc2N1C1CCCC1.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
InChIInChI=1S/C42H44ClN7O6S.C41H47N9O9.2C40H40ClN7O6S.C37H34ClN7O7S/c1-23-14-19-32(39(53)45-23)50-40(54)30-12-10-13-33(36(30)41(50)55)56-22-29(51)11-8-6-5-7-9-20-44-34(52)21-31-38-48-47-26(4)49(38)42-35(24(2)25(3)57-42)37(46-31)27-15-17-28(43)18-16-27;1-4-27-39(56)48(2)29-21-44-41(47-35(29)49(27)24-10-5-6-11-24)45-26-15-14-23(20-31(26)58-3)36(53)43-19-8-7-18-42-33(52)22-59-30-13-9-12-25-34(30)40(57)50(38(25)55)28-16-17-32(51)46-37(28)54;2*1-21-12-17-30(37(51)43-21)48-38(52)28-10-8-11-31(34(28)39(48)53)54-20-27(49)9-6-5-7-18-42-32(50)19-29-36-46-45-24(4)47(36)40-33(22(2)23(3)55-40)35(44-29)25-13-15-26(41)16-14-25;1-18-19(2)53-37-30(18)32(21-9-11-22(38)12-10-21)40-25(33-43-42-20(3)44(33)37)16-29(48)39-15-5-6-23(46)17-52-27-8-4-7-24-31(27)36(51)45(35(24)50)26-13-14-28(47)41-34(26)49/h10,12-13,15-18,31-32H,1,5-9,11,14,19-22H2,2-4H3,(H,44,52)(H,45,53);9,12-15,20-21,24,27-28H,4-8,10-11,16-19,22H2,1-3H3,(H,42,52)(H,43,53)(H,44,45,47)(H,46,51,54);2*8,10-11,13-16,29-30H,1,5-7,9,12,17-20H2,2-4H3,(H,42,50)(H,43,51);4,7-12,25-26H,5-6,13-17H2,1-3H3,(H,39,48)(H,41,47,49)/t31-,32?;27-,28?;2*29-,30?;25-,26?/m01100/s1
InChIKeyJGQSKKOSJVRMOY-JNOMEILQSA-N
MW3941.14 g/mol
LogP25.46
Rot. Bonds67

About 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-oxopentyl]acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide;2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[9-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-8-oxononyl]acetamide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide

2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-oxopentyl]acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide;2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[9-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-8-oxononyl]acetamide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide (PubChem CID 158911085) has the molecular formula C200H205Cl4N37O34S4 and a molecular weight of 3941.14 g/mol. Its IUPAC name is 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-oxopentyl]acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide;2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[9-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-8-oxononyl]acetamide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide.

Molecular Properties

Compound Name2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-oxopentyl]acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide;2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[9-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-8-oxononyl]acetamide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide
PubChem CID158911085
Molecular FormulaC200H205Cl4N37O34S4
Molecular Weight3941.14 g/mol
Exact Mass3936.31
IUPAC Name2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-oxopentyl]acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide;2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[9-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-8-oxononyl]acetamide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide
SMILESC=C1CCC(N2C(=O)c3cccc(OCC(=O)CCCCCCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(OCC(=O)CCCCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(OCC(=O)CCCCCNC(=O)C[C@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)c3C2=O)C(=O)N1.CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3OC)nc2N1C1CCCC1.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
InChIInChI=1S/C42H44ClN7O6S.C41H47N9O9.2C40H40ClN7O6S.C37H34ClN7O7S/c1-23-14-19-32(39(53)45-23)50-40(54)30-12-10-13-33(36(30)41(50)55)56-22-29(51)11-8-6-5-7-9-20-44-34(52)21-31-38-48-47-26(4)49(38)42-35(24(2)25(3)57-42)37(46-31)27-15-17-28(43)18-16-27;1-4-27-39(56)48(2)29-21-44-41(47-35(29)49(27)24-10-5-6-11-24)45-26-15-14-23(20-31(26)58-3)36(53)43-19-8-7-18-42-33(52)22-59-30-13-9-12-25-34(30)40(57)50(38(25)55)28-16-17-32(51)46-37(28)54;2*1-21-12-17-30(37(51)43-21)48-38(52)28-10-8-11-31(34(28)39(48)53)54-20-27(49)9-6-5-7-18-42-32(50)19-29-36-46-45-24(4)47(36)40-33(22(2)23(3)55-40)35(44-29)25-13-15-26(41)16-14-25;1-18-19(2)53-37-30(18)32(21-9-11-22(38)12-10-21)40-25(33-43-42-20(3)44(33)37)16-29(48)39-15-5-6-23(46)17-52-27-8-4-7-24-31(27)36(51)45(35(24)50)26-13-14-28(47)41-34(26)49/h10,12-13,15-18,31-32H,1,5-9,11,14,19-22H2,2-4H3,(H,44,52)(H,45,53);9,12-15,20-21,24,27-28H,4-8,10-11,16-19,22H2,1-3H3,(H,42,52)(H,43,53)(H,44,45,47)(H,46,51,54);2*8,10-11,13-16,29-30H,1,5-7,9,12,17-20H2,2-4H3,(H,42,50)(H,43,51);4,7-12,25-26H,5-6,13-17H2,1-3H3,(H,39,48)(H,41,47,49)/t31-,32?;27-,28?;2*29-,30?;25-,26?/m01100/s1
InChIKeyJGQSKKOSJVRMOY-JNOMEILQSA-N
XLogP25.46
TPSA898.44 Ų
H-Bond Donors12
H-Bond Acceptors58
Rotatable Bonds67
Heavy Atoms279
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003941.14
LogP ≤ 525.46
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1058

Analyze 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-oxopentyl]acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide;2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[9-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-8-oxononyl]acetamide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-oxopentyl]acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide;2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[9-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-8-oxononyl]acetamide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide?
The IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-oxopentyl]acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide;2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[9-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-8-oxononyl]acetamide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide (CID 158911085) is 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-oxopentyl]acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide;2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[9-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-8-oxononyl]acetamide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide.
What is the SMILES notation for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-oxopentyl]acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide;2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[9-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-8-oxononyl]acetamide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide?
The canonical SMILES for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-oxopentyl]acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide;2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[9-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-8-oxononyl]acetamide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide is C=C1CCC(N2C(=O)c3cccc(OCC(=O)CCCCCCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(OCC(=O)CCCCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(OCC(=O)CCCCCNC(=O)C[C@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)c3C2=O)C(=O)N1.CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3OC)nc2N1C1CCCC1.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2.
What is the InChIKey of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-oxopentyl]acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide;2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[9-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-8-oxononyl]acetamide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide?
The InChIKey is JGQSKKOSJVRMOY-JNOMEILQSA-N. The full InChI is InChI=1S/C42H44ClN7O6S.C41H47N9O9.2C40H40ClN7O6S.C37H34ClN7O7S/c1-23-14-19-32(39(53)45-23)50-40(54)30-12-10-13-33(36(30)41(50)55)56-22-29(51)11-8-6-5-7-9-20-44-34(52)21-31-38-48-47-26(4)49(38)42-35(24(2)25(3)57-42)37(46-31)27-15-17-28(43)18-16-27;1-4-27-39(56)48(2)29-21-44-41(47-35(29)49(27)24-10-5-6-11-24)45-26-15-14-23(20-31(26)58-3)36(53)43-19-8-7-18-42-33(52)22-59-30-13-9-12-25-34(30)40(57)50(38(25)55)28-16-17-32(51)46-37(28)54;2*1-21-12-17-30(37(51)43-21)48-38(52)28-10-8-11-31(34(28)39(48)53)54-20-27(49)9-6-5-7-18-42-32(50)19-29-36-46-45-24(4)47(36)40-33(22(2)23(3)55-40)35(44-29)25-13-15-26(41)16-14-25;1-18-19(2)53-37-30(18)32(21-9-11-22(38)12-10-21)40-25(33-43-42-20(3)44(33)37)16-29(48)39-15-5-6-23(46)17-52-27-8-4-7-24-31(27)36(51)45(35(24)50)26-13-14-28(47)41-34(26)49/h10,12-13,15-18,31-32H,1,5-9,11,14,19-22H2,2-4H3,(H,44,52)(H,45,53);9,12-15,20-21,24,27-28H,4-8,10-11,16-19,22H2,1-3H3,(H,42,52)(H,43,53)(H,44,45,47)(H,46,51,54);2*8,10-11,13-16,29-30H,1,5-7,9,12,17-20H2,2-4H3,(H,42,50)(H,43,51);4,7-12,25-26H,5-6,13-17H2,1-3H3,(H,39,48)(H,41,47,49)/t31-,32?;27-,28?;2*29-,30?;25-,26?/m01100/s1.
What are the key properties of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-oxopentyl]acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide;2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[9-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-8-oxononyl]acetamide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide?
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-oxopentyl]acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide;2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[9-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-8-oxononyl]acetamide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide has a molecular weight of 3941.14 g/mol, XLogP of 25.46, 67 rotatable bonds, 12 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-oxopentyl]acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide;2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[9-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-8-oxononyl]acetamide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-3-methoxybenzamide is sourced from PubChem (CID 158911085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).