[(9S,12S,15R,18S,21S,23R)-5,5-difluoro-15-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-(2-phenylethyl)-9-[(4-phenylmethoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-1,7,10,16,19-pentazatricyclo[19.3.0.03,7]tetracosan-23-yl] N-(2-aminoethyl)carbamate;[(1S,5R,7S,10S,13R,16S,19S)-13-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-10-(2-phenylethyl)-19-[(4-phenylmethoxyphenyl)methyl]-16-(piperazin-1-ylmethyl)-3,9,12,18,21-pentazatricyclo[19.4.0.03,7]pentacosan-5-yl] N-(2-aminoethyl)carbamate;[(3S,6S,9S,12R,15R,18S,20R)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-3-(pyridin-3-ylmethyl)-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate;(1S,8S,11S,14R,17S,20S)-14-[(4-methoxy-1H-indol-3-yl)methyl]-11-(2-phenylethyl)-20-[(4-phenylmethoxyphenyl)methyl]-17-(piperazin-1-ylmethyl)-6-oxa-3,10,13,19,22-pentazatetracyclo[20.8.0.03,8.024,29]triaconta-24,26,28-triene-2,9,12,15,18,21-hexone

C239H279F2N39O36 — CID 163840354

IUPAC[(9S,12S,15R,18S,21S,23R)-5,5-difluoro-15-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-(2-phenylethyl)-9-[(4-phenylmethoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-1,7,10,16,19-pentazatricyclo[19.3.0.03,7]tetracosan-23-yl] N-(2-aminoethyl)carbamate;[(1S,5R,7S,10S,13R,16S,19S)-13-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-10-(2-phenylethyl)-19-[(4-phenylmethoxyphenyl)methyl]-16-(piperazin-1-ylmethyl)-3,9,12,18,21-pentazatricyclo[19.4.0.03,7]pentacosan-5-yl] N-(2-aminoethyl)carbamate;[(3S,6S,9S,12R,15R,18S,20R)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-3-(pyridin-3-ylmethyl)-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate;(1S,8S,11S,14R,17S,20S)-14-[(4-methoxy-1H-indol-3-yl)methyl]-11-(2-phenylethyl)-20-[(4-phenylmethoxyphenyl)methyl]-17-(piperazin-1-ylmethyl)-6-oxa-3,10,13,19,22-pentazatetracyclo[20.8.0.03,8.024,29]triaconta-24,26,28-triene-2,9,12,15,18,21-hexone
SMILESCOc1cccc2[nH]cc(C[C@H]3NC(=O)[C@H](CCc4ccccc4)NC(=O)[C@@H]4COCCN4C(=O)[C@@H]4Cc5ccccc5CN4C(=O)[C@H](Cc4ccc(OCc5ccccc5)cc4)NC(=O)[C@H](CN4CCNCC4)CC3=O)c12.NCCNC(=O)O[C@@H]1C[C@H]2C(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)C[C@@H](CN3CCNCC3)C(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)N3CC(F)(F)CC3C(=O)N2C1.NCCNC(=O)O[C@@H]1C[C@H]2C(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)C[C@@H](CN3CCNCC3)C(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)N3CCCC[C@H]3C(=O)N2C1.NCCNC(=O)O[C@@H]1C[C@H]2C(=O)N[C@H](CCc3ccccc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)C[C@@H](CN3CCNCC3)C(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)N[C@@H](Cc3cccnc3)C(=O)N2C1
InChIInChI=1S/C61H71N11O9.C61H68N8O9.C59H72N10O9.C58H68F2N10O9/c62-23-25-65-61(79)81-47-34-54-59(77)67-50(22-19-40-10-3-1-4-11-40)57(75)68-51(32-44-36-66-49-16-8-7-15-48(44)49)55(73)33-45(37-71-28-26-63-27-29-71)56(74)69-52(30-41-17-20-46(21-18-41)80-39-42-12-5-2-6-13-42)58(76)70-53(60(78)72(54)38-47)31-43-14-9-24-64-35-43;1-76-55-18-10-17-48-56(55)45(35-63-48)32-50-54(70)34-46(36-67-27-25-62-26-28-67)57(71)66-51(31-41-19-22-47(23-20-41)78-38-42-13-6-3-7-14-42)60(74)69-37-44-16-9-8-15-43(44)33-52(69)61(75)68-29-30-77-39-53(68)59(73)64-49(58(72)65-50)24-21-40-11-4-2-5-12-40;60-24-25-62-59(76)78-45-34-52-56(73)64-48(23-20-39-11-3-1-4-12-39)55(72)65-49(32-42-35-63-47-16-8-7-15-46(42)47)53(70)33-43(36-67-29-26-61-27-30-67)54(71)66-50(57(74)68-28-10-9-17-51(68)58(75)69(52)37-45)31-40-18-21-44(22-19-40)77-38-41-13-5-2-6-14-41;59-58(60)31-50-56(76)69-34-43(79-57(77)63-22-21-61)30-49(69)54(74)65-46(20-17-37-9-3-1-4-10-37)53(73)66-47(28-40-32-64-45-14-8-7-13-44(40)45)51(71)29-41(33-68-25-23-62-24-26-68)52(72)67-48(55(75)70(50)36-58)27-38-15-18-42(19-16-38)78-35-39-11-5-2-6-12-39/h1-18,20-21,24,35-36,45,47,50-54,63,66H,19,22-23,25-34,37-39,62H2,(H,65,79)(H,67,77)(H,68,75)(H,69,74)(H,70,76);2-20,22-23,35,46,49-53,62-63H,21,24-34,36-39H2,1H3,(H,64,73)(H,65,72)(H,66,71);1-8,11-16,18-19,21-22,35,43,45,48-52,61,63H,9-10,17,20,23-34,36-38,60H2,(H,62,76)(H,64,73)(H,65,72)(H,66,71);1-16,18-19,32,41,43,46-50,62,64H,17,20-31,33-36,61H2,(H,63,77)(H,65,74)(H,66,73)(H,67,72)/t45-,47+,50+,51+,52-,53-,54-;46-,49-,50+,51-,52-,53-;43-,45+,48-,49+,50-,51-,52-;41-,43+,46-,47+,48-,49-,50?/m0000/s1
InChIKeyOLLGLLKNGISMSR-LORPMKMWSA-N
MW4312.09 g/mol
LogP13.35
Rot. Bonds60

About [(9S,12S,15R,18S,21S,23R)-5,5-difluoro-15-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-(2-phenylethyl)-9-[(4-phenylmethoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-1,7,10,16,19-pentazatricyclo[19.3.0.03,7]tetracosan-23-yl] N-(2-aminoethyl)carbamate;[(1S,5R,7S,10S,13R,16S,19S)-13-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-10-(2-phenylethyl)-19-[(4-phenylmethoxyphenyl)methyl]-16-(piperazin-1-ylmethyl)-3,9,12,18,21-pentazatricyclo[19.4.0.03,7]pentacosan-5-yl] N-(2-aminoethyl)carbamate;[(3S,6S,9S,12R,15R,18S,20R)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-3-(pyridin-3-ylmethyl)-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate;(1S,8S,11S,14R,17S,20S)-14-[(4-methoxy-1H-indol-3-yl)methyl]-11-(2-phenylethyl)-20-[(4-phenylmethoxyphenyl)methyl]-17-(piperazin-1-ylmethyl)-6-oxa-3,10,13,19,22-pentazatetracyclo[20.8.0.03,8.024,29]triaconta-24,26,28-triene-2,9,12,15,18,21-hexone

[(9S,12S,15R,18S,21S,23R)-5,5-difluoro-15-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-(2-phenylethyl)-9-[(4-phenylmethoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-1,7,10,16,19-pentazatricyclo[19.3.0.03,7]tetracosan-23-yl] N-(2-aminoethyl)carbamate;[(1S,5R,7S,10S,13R,16S,19S)-13-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-10-(2-phenylethyl)-19-[(4-phenylmethoxyphenyl)methyl]-16-(piperazin-1-ylmethyl)-3,9,12,18,21-pentazatricyclo[19.4.0.03,7]pentacosan-5-yl] N-(2-aminoethyl)carbamate;[(3S,6S,9S,12R,15R,18S,20R)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-3-(pyridin-3-ylmethyl)-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate;(1S,8S,11S,14R,17S,20S)-14-[(4-methoxy-1H-indol-3-yl)methyl]-11-(2-phenylethyl)-20-[(4-phenylmethoxyphenyl)methyl]-17-(piperazin-1-ylmethyl)-6-oxa-3,10,13,19,22-pentazatetracyclo[20.8.0.03,8.024,29]triaconta-24,26,28-triene-2,9,12,15,18,21-hexone (PubChem CID 163840354) has the molecular formula C239H279F2N39O36 and a molecular weight of 4312.09 g/mol. Its IUPAC name is [(9S,12S,15R,18S,21S,23R)-5,5-difluoro-15-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-(2-phenylethyl)-9-[(4-phenylmethoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-1,7,10,16,19-pentazatricyclo[19.3.0.03,7]tetracosan-23-yl] N-(2-aminoethyl)carbamate;[(1S,5R,7S,10S,13R,16S,19S)-13-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-10-(2-phenylethyl)-19-[(4-phenylmethoxyphenyl)methyl]-16-(piperazin-1-ylmethyl)-3,9,12,18,21-pentazatricyclo[19.4.0.03,7]pentacosan-5-yl] N-(2-aminoethyl)carbamate;[(3S,6S,9S,12R,15R,18S,20R)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-3-(pyridin-3-ylmethyl)-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate;(1S,8S,11S,14R,17S,20S)-14-[(4-methoxy-1H-indol-3-yl)methyl]-11-(2-phenylethyl)-20-[(4-phenylmethoxyphenyl)methyl]-17-(piperazin-1-ylmethyl)-6-oxa-3,10,13,19,22-pentazatetracyclo[20.8.0.03,8.024,29]triaconta-24,26,28-triene-2,9,12,15,18,21-hexone.

Molecular Properties

Compound Name[(9S,12S,15R,18S,21S,23R)-5,5-difluoro-15-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-(2-phenylethyl)-9-[(4-phenylmethoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-1,7,10,16,19-pentazatricyclo[19.3.0.03,7]tetracosan-23-yl] N-(2-aminoethyl)carbamate;[(1S,5R,7S,10S,13R,16S,19S)-13-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-10-(2-phenylethyl)-19-[(4-phenylmethoxyphenyl)methyl]-16-(piperazin-1-ylmethyl)-3,9,12,18,21-pentazatricyclo[19.4.0.03,7]pentacosan-5-yl] N-(2-aminoethyl)carbamate;[(3S,6S,9S,12R,15R,18S,20R)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-3-(pyridin-3-ylmethyl)-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate;(1S,8S,11S,14R,17S,20S)-14-[(4-methoxy-1H-indol-3-yl)methyl]-11-(2-phenylethyl)-20-[(4-phenylmethoxyphenyl)methyl]-17-(piperazin-1-ylmethyl)-6-oxa-3,10,13,19,22-pentazatetracyclo[20.8.0.03,8.024,29]triaconta-24,26,28-triene-2,9,12,15,18,21-hexone
PubChem CID163840354
Molecular FormulaC239H279F2N39O36
Molecular Weight4312.09 g/mol
Exact Mass4309.12
IUPAC Name[(9S,12S,15R,18S,21S,23R)-5,5-difluoro-15-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-(2-phenylethyl)-9-[(4-phenylmethoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-1,7,10,16,19-pentazatricyclo[19.3.0.03,7]tetracosan-23-yl] N-(2-aminoethyl)carbamate;[(1S,5R,7S,10S,13R,16S,19S)-13-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-10-(2-phenylethyl)-19-[(4-phenylmethoxyphenyl)methyl]-16-(piperazin-1-ylmethyl)-3,9,12,18,21-pentazatricyclo[19.4.0.03,7]pentacosan-5-yl] N-(2-aminoethyl)carbamate;[(3S,6S,9S,12R,15R,18S,20R)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-3-(pyridin-3-ylmethyl)-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate;(1S,8S,11S,14R,17S,20S)-14-[(4-methoxy-1H-indol-3-yl)methyl]-11-(2-phenylethyl)-20-[(4-phenylmethoxyphenyl)methyl]-17-(piperazin-1-ylmethyl)-6-oxa-3,10,13,19,22-pentazatetracyclo[20.8.0.03,8.024,29]triaconta-24,26,28-triene-2,9,12,15,18,21-hexone
SMILESCOc1cccc2[nH]cc(C[C@H]3NC(=O)[C@H](CCc4ccccc4)NC(=O)[C@@H]4COCCN4C(=O)[C@@H]4Cc5ccccc5CN4C(=O)[C@H](Cc4ccc(OCc5ccccc5)cc4)NC(=O)[C@H](CN4CCNCC4)CC3=O)c12.NCCNC(=O)O[C@@H]1C[C@H]2C(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)C[C@@H](CN3CCNCC3)C(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)N3CC(F)(F)CC3C(=O)N2C1.NCCNC(=O)O[C@@H]1C[C@H]2C(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)C[C@@H](CN3CCNCC3)C(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)N3CCCC[C@H]3C(=O)N2C1.NCCNC(=O)O[C@@H]1C[C@H]2C(=O)N[C@H](CCc3ccccc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)C[C@@H](CN3CCNCC3)C(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)N[C@@H](Cc3cccnc3)C(=O)N2C1
InChIInChI=1S/C61H71N11O9.C61H68N8O9.C59H72N10O9.C58H68F2N10O9/c62-23-25-65-61(79)81-47-34-54-59(77)67-50(22-19-40-10-3-1-4-11-40)57(75)68-51(32-44-36-66-49-16-8-7-15-48(44)49)55(73)33-45(37-71-28-26-63-27-29-71)56(74)69-52(30-41-17-20-46(21-18-41)80-39-42-12-5-2-6-13-42)58(76)70-53(60(78)72(54)38-47)31-43-14-9-24-64-35-43;1-76-55-18-10-17-48-56(55)45(35-63-48)32-50-54(70)34-46(36-67-27-25-62-26-28-67)57(71)66-51(31-41-19-22-47(23-20-41)78-38-42-13-6-3-7-14-42)60(74)69-37-44-16-9-8-15-43(44)33-52(69)61(75)68-29-30-77-39-53(68)59(73)64-49(58(72)65-50)24-21-40-11-4-2-5-12-40;60-24-25-62-59(76)78-45-34-52-56(73)64-48(23-20-39-11-3-1-4-12-39)55(72)65-49(32-42-35-63-47-16-8-7-15-46(42)47)53(70)33-43(36-67-29-26-61-27-30-67)54(71)66-50(57(74)68-28-10-9-17-51(68)58(75)69(52)37-45)31-40-18-21-44(22-19-40)77-38-41-13-5-2-6-14-41;59-58(60)31-50-56(76)69-34-43(79-57(77)63-22-21-61)30-49(69)54(74)65-46(20-17-37-9-3-1-4-10-37)53(73)66-47(28-40-32-64-45-14-8-7-13-44(40)45)51(71)29-41(33-68-25-23-62-24-26-68)52(72)67-48(55(75)70(50)36-58)27-38-15-18-42(19-16-38)78-35-39-11-5-2-6-12-39/h1-18,20-21,24,35-36,45,47,50-54,63,66H,19,22-23,25-34,37-39,62H2,(H,65,79)(H,67,77)(H,68,75)(H,69,74)(H,70,76);2-20,22-23,35,46,49-53,62-63H,21,24-34,36-39H2,1H3,(H,64,73)(H,65,72)(H,66,71);1-8,11-16,18-19,21-22,35,43,45,48-52,61,63H,9-10,17,20,23-34,36-38,60H2,(H,62,76)(H,64,73)(H,65,72)(H,66,71);1-16,18-19,32,41,43,46-50,62,64H,17,20-31,33-36,61H2,(H,63,77)(H,65,74)(H,66,73)(H,67,72)/t45-,47+,50+,51+,52-,53-,54-;46-,49-,50+,51-,52-,53-;43-,45+,48-,49+,50-,51-,52-;41-,43+,46-,47+,48-,49-,50?/m0000/s1
InChIKeyOLLGLLKNGISMSR-LORPMKMWSA-N
XLogP13.35
TPSA974.31 Ų
H-Bond Donors27
H-Bond Acceptors48
Rotatable Bonds60
Heavy Atoms316
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004312.09
LogP ≤ 513.35
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1048

Analyze [(9S,12S,15R,18S,21S,23R)-5,5-difluoro-15-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-(2-phenylethyl)-9-[(4-phenylmethoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-1,7,10,16,19-pentazatricyclo[19.3.0.03,7]tetracosan-23-yl] N-(2-aminoethyl)carbamate;[(1S,5R,7S,10S,13R,16S,19S)-13-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-10-(2-phenylethyl)-19-[(4-phenylmethoxyphenyl)methyl]-16-(piperazin-1-ylmethyl)-3,9,12,18,21-pentazatricyclo[19.4.0.03,7]pentacosan-5-yl] N-(2-aminoethyl)carbamate;[(3S,6S,9S,12R,15R,18S,20R)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-3-(pyridin-3-ylmethyl)-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate;(1S,8S,11S,14R,17S,20S)-14-[(4-methoxy-1H-indol-3-yl)methyl]-11-(2-phenylethyl)-20-[(4-phenylmethoxyphenyl)methyl]-17-(piperazin-1-ylmethyl)-6-oxa-3,10,13,19,22-pentazatetracyclo[20.8.0.03,8.024,29]triaconta-24,26,28-triene-2,9,12,15,18,21-hexone with MolForge

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What is the IUPAC name of [(9S,12S,15R,18S,21S,23R)-5,5-difluoro-15-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-(2-phenylethyl)-9-[(4-phenylmethoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-1,7,10,16,19-pentazatricyclo[19.3.0.03,7]tetracosan-23-yl] N-(2-aminoethyl)carbamate;[(1S,5R,7S,10S,13R,16S,19S)-13-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-10-(2-phenylethyl)-19-[(4-phenylmethoxyphenyl)methyl]-16-(piperazin-1-ylmethyl)-3,9,12,18,21-pentazatricyclo[19.4.0.03,7]pentacosan-5-yl] N-(2-aminoethyl)carbamate;[(3S,6S,9S,12R,15R,18S,20R)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-3-(pyridin-3-ylmethyl)-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate;(1S,8S,11S,14R,17S,20S)-14-[(4-methoxy-1H-indol-3-yl)methyl]-11-(2-phenylethyl)-20-[(4-phenylmethoxyphenyl)methyl]-17-(piperazin-1-ylmethyl)-6-oxa-3,10,13,19,22-pentazatetracyclo[20.8.0.03,8.024,29]triaconta-24,26,28-triene-2,9,12,15,18,21-hexone?
The IUPAC name of [(9S,12S,15R,18S,21S,23R)-5,5-difluoro-15-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-(2-phenylethyl)-9-[(4-phenylmethoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-1,7,10,16,19-pentazatricyclo[19.3.0.03,7]tetracosan-23-yl] N-(2-aminoethyl)carbamate;[(1S,5R,7S,10S,13R,16S,19S)-13-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-10-(2-phenylethyl)-19-[(4-phenylmethoxyphenyl)methyl]-16-(piperazin-1-ylmethyl)-3,9,12,18,21-pentazatricyclo[19.4.0.03,7]pentacosan-5-yl] N-(2-aminoethyl)carbamate;[(3S,6S,9S,12R,15R,18S,20R)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-3-(pyridin-3-ylmethyl)-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate;(1S,8S,11S,14R,17S,20S)-14-[(4-methoxy-1H-indol-3-yl)methyl]-11-(2-phenylethyl)-20-[(4-phenylmethoxyphenyl)methyl]-17-(piperazin-1-ylmethyl)-6-oxa-3,10,13,19,22-pentazatetracyclo[20.8.0.03,8.024,29]triaconta-24,26,28-triene-2,9,12,15,18,21-hexone (CID 163840354) is [(9S,12S,15R,18S,21S,23R)-5,5-difluoro-15-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-(2-phenylethyl)-9-[(4-phenylmethoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-1,7,10,16,19-pentazatricyclo[19.3.0.03,7]tetracosan-23-yl] N-(2-aminoethyl)carbamate;[(1S,5R,7S,10S,13R,16S,19S)-13-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-10-(2-phenylethyl)-19-[(4-phenylmethoxyphenyl)methyl]-16-(piperazin-1-ylmethyl)-3,9,12,18,21-pentazatricyclo[19.4.0.03,7]pentacosan-5-yl] N-(2-aminoethyl)carbamate;[(3S,6S,9S,12R,15R,18S,20R)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-3-(pyridin-3-ylmethyl)-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate;(1S,8S,11S,14R,17S,20S)-14-[(4-methoxy-1H-indol-3-yl)methyl]-11-(2-phenylethyl)-20-[(4-phenylmethoxyphenyl)methyl]-17-(piperazin-1-ylmethyl)-6-oxa-3,10,13,19,22-pentazatetracyclo[20.8.0.03,8.024,29]triaconta-24,26,28-triene-2,9,12,15,18,21-hexone.
What is the SMILES notation for [(9S,12S,15R,18S,21S,23R)-5,5-difluoro-15-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-(2-phenylethyl)-9-[(4-phenylmethoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-1,7,10,16,19-pentazatricyclo[19.3.0.03,7]tetracosan-23-yl] N-(2-aminoethyl)carbamate;[(1S,5R,7S,10S,13R,16S,19S)-13-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-10-(2-phenylethyl)-19-[(4-phenylmethoxyphenyl)methyl]-16-(piperazin-1-ylmethyl)-3,9,12,18,21-pentazatricyclo[19.4.0.03,7]pentacosan-5-yl] N-(2-aminoethyl)carbamate;[(3S,6S,9S,12R,15R,18S,20R)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-3-(pyridin-3-ylmethyl)-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate;(1S,8S,11S,14R,17S,20S)-14-[(4-methoxy-1H-indol-3-yl)methyl]-11-(2-phenylethyl)-20-[(4-phenylmethoxyphenyl)methyl]-17-(piperazin-1-ylmethyl)-6-oxa-3,10,13,19,22-pentazatetracyclo[20.8.0.03,8.024,29]triaconta-24,26,28-triene-2,9,12,15,18,21-hexone?
The canonical SMILES for [(9S,12S,15R,18S,21S,23R)-5,5-difluoro-15-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-(2-phenylethyl)-9-[(4-phenylmethoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-1,7,10,16,19-pentazatricyclo[19.3.0.03,7]tetracosan-23-yl] N-(2-aminoethyl)carbamate;[(1S,5R,7S,10S,13R,16S,19S)-13-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-10-(2-phenylethyl)-19-[(4-phenylmethoxyphenyl)methyl]-16-(piperazin-1-ylmethyl)-3,9,12,18,21-pentazatricyclo[19.4.0.03,7]pentacosan-5-yl] N-(2-aminoethyl)carbamate;[(3S,6S,9S,12R,15R,18S,20R)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-3-(pyridin-3-ylmethyl)-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate;(1S,8S,11S,14R,17S,20S)-14-[(4-methoxy-1H-indol-3-yl)methyl]-11-(2-phenylethyl)-20-[(4-phenylmethoxyphenyl)methyl]-17-(piperazin-1-ylmethyl)-6-oxa-3,10,13,19,22-pentazatetracyclo[20.8.0.03,8.024,29]triaconta-24,26,28-triene-2,9,12,15,18,21-hexone is COc1cccc2[nH]cc(C[C@H]3NC(=O)[C@H](CCc4ccccc4)NC(=O)[C@@H]4COCCN4C(=O)[C@@H]4Cc5ccccc5CN4C(=O)[C@H](Cc4ccc(OCc5ccccc5)cc4)NC(=O)[C@H](CN4CCNCC4)CC3=O)c12.NCCNC(=O)O[C@@H]1C[C@H]2C(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)C[C@@H](CN3CCNCC3)C(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)N3CC(F)(F)CC3C(=O)N2C1.NCCNC(=O)O[C@@H]1C[C@H]2C(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)C[C@@H](CN3CCNCC3)C(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)N3CCCC[C@H]3C(=O)N2C1.NCCNC(=O)O[C@@H]1C[C@H]2C(=O)N[C@H](CCc3ccccc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)C[C@@H](CN3CCNCC3)C(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)N[C@@H](Cc3cccnc3)C(=O)N2C1.
What is the InChIKey of [(9S,12S,15R,18S,21S,23R)-5,5-difluoro-15-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-(2-phenylethyl)-9-[(4-phenylmethoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-1,7,10,16,19-pentazatricyclo[19.3.0.03,7]tetracosan-23-yl] N-(2-aminoethyl)carbamate;[(1S,5R,7S,10S,13R,16S,19S)-13-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-10-(2-phenylethyl)-19-[(4-phenylmethoxyphenyl)methyl]-16-(piperazin-1-ylmethyl)-3,9,12,18,21-pentazatricyclo[19.4.0.03,7]pentacosan-5-yl] N-(2-aminoethyl)carbamate;[(3S,6S,9S,12R,15R,18S,20R)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-3-(pyridin-3-ylmethyl)-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate;(1S,8S,11S,14R,17S,20S)-14-[(4-methoxy-1H-indol-3-yl)methyl]-11-(2-phenylethyl)-20-[(4-phenylmethoxyphenyl)methyl]-17-(piperazin-1-ylmethyl)-6-oxa-3,10,13,19,22-pentazatetracyclo[20.8.0.03,8.024,29]triaconta-24,26,28-triene-2,9,12,15,18,21-hexone?
The InChIKey is OLLGLLKNGISMSR-LORPMKMWSA-N. The full InChI is InChI=1S/C61H71N11O9.C61H68N8O9.C59H72N10O9.C58H68F2N10O9/c62-23-25-65-61(79)81-47-34-54-59(77)67-50(22-19-40-10-3-1-4-11-40)57(75)68-51(32-44-36-66-49-16-8-7-15-48(44)49)55(73)33-45(37-71-28-26-63-27-29-71)56(74)69-52(30-41-17-20-46(21-18-41)80-39-42-12-5-2-6-13-42)58(76)70-53(60(78)72(54)38-47)31-43-14-9-24-64-35-43;1-76-55-18-10-17-48-56(55)45(35-63-48)32-50-54(70)34-46(36-67-27-25-62-26-28-67)57(71)66-51(31-41-19-22-47(23-20-41)78-38-42-13-6-3-7-14-42)60(74)69-37-44-16-9-8-15-43(44)33-52(69)61(75)68-29-30-77-39-53(68)59(73)64-49(58(72)65-50)24-21-40-11-4-2-5-12-40;60-24-25-62-59(76)78-45-34-52-56(73)64-48(23-20-39-11-3-1-4-12-39)55(72)65-49(32-42-35-63-47-16-8-7-15-46(42)47)53(70)33-43(36-67-29-26-61-27-30-67)54(71)66-50(57(74)68-28-10-9-17-51(68)58(75)69(52)37-45)31-40-18-21-44(22-19-40)77-38-41-13-5-2-6-14-41;59-58(60)31-50-56(76)69-34-43(79-57(77)63-22-21-61)30-49(69)54(74)65-46(20-17-37-9-3-1-4-10-37)53(73)66-47(28-40-32-64-45-14-8-7-13-44(40)45)51(71)29-41(33-68-25-23-62-24-26-68)52(72)67-48(55(75)70(50)36-58)27-38-15-18-42(19-16-38)78-35-39-11-5-2-6-12-39/h1-18,20-21,24,35-36,45,47,50-54,63,66H,19,22-23,25-34,37-39,62H2,(H,65,79)(H,67,77)(H,68,75)(H,69,74)(H,70,76);2-20,22-23,35,46,49-53,62-63H,21,24-34,36-39H2,1H3,(H,64,73)(H,65,72)(H,66,71);1-8,11-16,18-19,21-22,35,43,45,48-52,61,63H,9-10,17,20,23-34,36-38,60H2,(H,62,76)(H,64,73)(H,65,72)(H,66,71);1-16,18-19,32,41,43,46-50,62,64H,17,20-31,33-36,61H2,(H,63,77)(H,65,74)(H,66,73)(H,67,72)/t45-,47+,50+,51+,52-,53-,54-;46-,49-,50+,51-,52-,53-;43-,45+,48-,49+,50-,51-,52-;41-,43+,46-,47+,48-,49-,50?/m0000/s1.
What are the key properties of [(9S,12S,15R,18S,21S,23R)-5,5-difluoro-15-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-(2-phenylethyl)-9-[(4-phenylmethoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-1,7,10,16,19-pentazatricyclo[19.3.0.03,7]tetracosan-23-yl] N-(2-aminoethyl)carbamate;[(1S,5R,7S,10S,13R,16S,19S)-13-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-10-(2-phenylethyl)-19-[(4-phenylmethoxyphenyl)methyl]-16-(piperazin-1-ylmethyl)-3,9,12,18,21-pentazatricyclo[19.4.0.03,7]pentacosan-5-yl] N-(2-aminoethyl)carbamate;[(3S,6S,9S,12R,15R,18S,20R)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-3-(pyridin-3-ylmethyl)-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate;(1S,8S,11S,14R,17S,20S)-14-[(4-methoxy-1H-indol-3-yl)methyl]-11-(2-phenylethyl)-20-[(4-phenylmethoxyphenyl)methyl]-17-(piperazin-1-ylmethyl)-6-oxa-3,10,13,19,22-pentazatetracyclo[20.8.0.03,8.024,29]triaconta-24,26,28-triene-2,9,12,15,18,21-hexone?
[(9S,12S,15R,18S,21S,23R)-5,5-difluoro-15-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-(2-phenylethyl)-9-[(4-phenylmethoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-1,7,10,16,19-pentazatricyclo[19.3.0.03,7]tetracosan-23-yl] N-(2-aminoethyl)carbamate;[(1S,5R,7S,10S,13R,16S,19S)-13-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-10-(2-phenylethyl)-19-[(4-phenylmethoxyphenyl)methyl]-16-(piperazin-1-ylmethyl)-3,9,12,18,21-pentazatricyclo[19.4.0.03,7]pentacosan-5-yl] N-(2-aminoethyl)carbamate;[(3S,6S,9S,12R,15R,18S,20R)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-3-(pyridin-3-ylmethyl)-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate;(1S,8S,11S,14R,17S,20S)-14-[(4-methoxy-1H-indol-3-yl)methyl]-11-(2-phenylethyl)-20-[(4-phenylmethoxyphenyl)methyl]-17-(piperazin-1-ylmethyl)-6-oxa-3,10,13,19,22-pentazatetracyclo[20.8.0.03,8.024,29]triaconta-24,26,28-triene-2,9,12,15,18,21-hexone has a molecular weight of 4312.09 g/mol, XLogP of 13.35, 60 rotatable bonds, 27 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S,12S,15R,18S,21S,23R)-5,5-difluoro-15-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-(2-phenylethyl)-9-[(4-phenylmethoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-1,7,10,16,19-pentazatricyclo[19.3.0.03,7]tetracosan-23-yl] N-(2-aminoethyl)carbamate;[(1S,5R,7S,10S,13R,16S,19S)-13-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-10-(2-phenylethyl)-19-[(4-phenylmethoxyphenyl)methyl]-16-(piperazin-1-ylmethyl)-3,9,12,18,21-pentazatricyclo[19.4.0.03,7]pentacosan-5-yl] N-(2-aminoethyl)carbamate;[(3S,6S,9S,12R,15R,18S,20R)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-3-(pyridin-3-ylmethyl)-1,4,7,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate;(1S,8S,11S,14R,17S,20S)-14-[(4-methoxy-1H-indol-3-yl)methyl]-11-(2-phenylethyl)-20-[(4-phenylmethoxyphenyl)methyl]-17-(piperazin-1-ylmethyl)-6-oxa-3,10,13,19,22-pentazatetracyclo[20.8.0.03,8.024,29]triaconta-24,26,28-triene-2,9,12,15,18,21-hexone is sourced from PubChem (CID 163840354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).