2,2-bis(hydroxymethyl)-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]butanamide;N-[(1S,2R)-2-hydroxy-3-oxo-3-[[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]amino]-1-phenylpropyl]benzamide;1-hydroxy-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]cyclohexane-1-carboxamide;methyl 3-oxo-3-[[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]amino]propanoate;N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]formamide

C214H182N26O32 — CID 162050271

IUPAC2,2-bis(hydroxymethyl)-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]butanamide;N-[(1S,2R)-2-hydroxy-3-oxo-3-[[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]amino]-1-phenylpropyl]benzamide;1-hydroxy-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]cyclohexane-1-carboxamide;methyl 3-oxo-3-[[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]amino]propanoate;N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]formamide
SMILESCC(C)[C@@H]1NC(=O)C(NC(=O)C2(O)CCCCC2)Cc2ccc3c(c2)C24c5cccc(c5N[C@H]2O3)-c2cccc3c2C(=CC3)c2cnc(o2)-c2nc1oc24.CC(C)[C@@H]1NC(=O)C(NC(=O)[C@H](O)[C@@H](NC(=O)c2ccccc2)c2ccccc2)Cc2ccc3c(c2)C24c5cccc(c5N[C@H]2O3)-c2cccc3c2C(=CC3)c2cnc(o2)-c2nc1oc24.CC(C)[C@@H]1NC(=O)C(NC=O)Cc2ccc3c(c2)C24c5cccc(c5N[C@H]2O3)-c2cccc3c2C(=CC3)c2cnc(o2)-c2nc1oc24.CCC(CO)(CO)C(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5N[C@H]2O3)-c2cccc3c2C(=CC3)c2cnc(o2)-c2nc(oc24)[C@H](C(C)C)NC1=O.COC(=O)CC(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5N[C@H]2O3)-c2cccc3c2C(=CC3)c2cnc(o2)-c2nc(oc24)[C@H](C(C)C)NC1=O
InChIInChI=1S/C52H42N6O7.C43H39N5O6.C42H39N5O7.C40H33N5O7.C37H29N5O5/c1-26(2)40-50-57-43-45(65-50)52-34-18-10-17-32(31-16-9-15-28-20-21-33(39(28)31)38-25-53-49(43)63-38)42(34)58-51(52)64-37-22-19-27(23-35(37)52)24-36(47(61)55-40)54-48(62)44(59)41(29-11-5-3-6-12-29)56-46(60)30-13-7-4-8-14-30;1-21(2)33-39-47-35-36(54-39)43-27-11-7-10-25(24-9-6-8-23-13-14-26(32(23)24)31-20-44-38(35)52-31)34(27)48-41(43)53-30-15-12-22(18-28(30)43)19-29(37(49)46-33)45-40(50)42(51)16-4-3-5-17-42;1-4-41(18-48,19-49)39(51)44-28-16-21-11-14-29-27(15-21)42-26-10-6-9-24(33(26)47-40(42)53-29)23-8-5-7-22-12-13-25(31(22)23)30-17-43-37(52-30)34-35(42)54-38(46-34)32(20(2)3)45-36(28)50;1-18(2)32-38-44-34-35(52-38)40-24-9-5-8-22(21-7-4-6-20-11-12-23(31(20)21)28-17-41-37(34)50-28)33(24)45-39(40)51-27-13-10-19(14-25(27)40)15-26(36(48)43-32)42-29(46)16-30(47)49-3;1-17(2)29-35-41-31-32(47-35)37-23-8-4-7-21(20-6-3-5-19-10-11-22(28(19)20)27-15-38-34(31)45-27)30(23)42-36(37)46-26-12-9-18(13-24(26)37)14-25(39-16-43)33(44)40-29/h3-19,21-23,25-26,36,40-41,44,51,58-59H,20,24H2,1-2H3,(H,54,62)(H,55,61)(H,56,60);6-12,14-15,18,20-21,29,33,41,48,51H,3-5,13,16-17,19H2,1-2H3,(H,45,50)(H,46,49);5-11,13-15,17,20,28,32,40,47-49H,4,12,16,18-19H2,1-3H3,(H,44,51)(H,45,50);4-10,12-14,17-18,26,32,39,45H,11,15-16H2,1-3H3,(H,42,46)(H,43,48);3-9,11-13,15-17,25,29,36,42H,10,14H2,1-2H3,(H,39,43)(H,40,44)/t36?,40-,41-,44+,51-,52?;29?,33-,41-,43?;28?,32-,40-,42?;26?,32-,39-,40?;25?,29-,36-,37?/m00000/s1
InChIKeyYYLMXBWPSZQLLE-IHSQCTPUSA-N
MW3629.96 g/mol
LogP28.95
Rot. Bonds23

About 2,2-bis(hydroxymethyl)-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]butanamide;N-[(1S,2R)-2-hydroxy-3-oxo-3-[[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]amino]-1-phenylpropyl]benzamide;1-hydroxy-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]cyclohexane-1-carboxamide;methyl 3-oxo-3-[[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]amino]propanoate;N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]formamide

2,2-bis(hydroxymethyl)-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]butanamide;N-[(1S,2R)-2-hydroxy-3-oxo-3-[[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]amino]-1-phenylpropyl]benzamide;1-hydroxy-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]cyclohexane-1-carboxamide;methyl 3-oxo-3-[[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]amino]propanoate;N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]formamide (PubChem CID 162050271) has the molecular formula C214H182N26O32 and a molecular weight of 3629.96 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]butanamide;N-[(1S,2R)-2-hydroxy-3-oxo-3-[[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]amino]-1-phenylpropyl]benzamide;1-hydroxy-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]cyclohexane-1-carboxamide;methyl 3-oxo-3-[[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]amino]propanoate;N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]formamide.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]butanamide;N-[(1S,2R)-2-hydroxy-3-oxo-3-[[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]amino]-1-phenylpropyl]benzamide;1-hydroxy-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]cyclohexane-1-carboxamide;methyl 3-oxo-3-[[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]amino]propanoate;N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]formamide
PubChem CID162050271
Molecular FormulaC214H182N26O32
Molecular Weight3629.96 g/mol
Exact Mass3627.34
IUPAC Name2,2-bis(hydroxymethyl)-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]butanamide;N-[(1S,2R)-2-hydroxy-3-oxo-3-[[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]amino]-1-phenylpropyl]benzamide;1-hydroxy-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]cyclohexane-1-carboxamide;methyl 3-oxo-3-[[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]amino]propanoate;N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]formamide
SMILESCC(C)[C@@H]1NC(=O)C(NC(=O)C2(O)CCCCC2)Cc2ccc3c(c2)C24c5cccc(c5N[C@H]2O3)-c2cccc3c2C(=CC3)c2cnc(o2)-c2nc1oc24.CC(C)[C@@H]1NC(=O)C(NC(=O)[C@H](O)[C@@H](NC(=O)c2ccccc2)c2ccccc2)Cc2ccc3c(c2)C24c5cccc(c5N[C@H]2O3)-c2cccc3c2C(=CC3)c2cnc(o2)-c2nc1oc24.CC(C)[C@@H]1NC(=O)C(NC=O)Cc2ccc3c(c2)C24c5cccc(c5N[C@H]2O3)-c2cccc3c2C(=CC3)c2cnc(o2)-c2nc1oc24.CCC(CO)(CO)C(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5N[C@H]2O3)-c2cccc3c2C(=CC3)c2cnc(o2)-c2nc(oc24)[C@H](C(C)C)NC1=O.COC(=O)CC(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5N[C@H]2O3)-c2cccc3c2C(=CC3)c2cnc(o2)-c2nc(oc24)[C@H](C(C)C)NC1=O
InChIInChI=1S/C52H42N6O7.C43H39N5O6.C42H39N5O7.C40H33N5O7.C37H29N5O5/c1-26(2)40-50-57-43-45(65-50)52-34-18-10-17-32(31-16-9-15-28-20-21-33(39(28)31)38-25-53-49(43)63-38)42(34)58-51(52)64-37-22-19-27(23-35(37)52)24-36(47(61)55-40)54-48(62)44(59)41(29-11-5-3-6-12-29)56-46(60)30-13-7-4-8-14-30;1-21(2)33-39-47-35-36(54-39)43-27-11-7-10-25(24-9-6-8-23-13-14-26(32(23)24)31-20-44-38(35)52-31)34(27)48-41(43)53-30-15-12-22(18-28(30)43)19-29(37(49)46-33)45-40(50)42(51)16-4-3-5-17-42;1-4-41(18-48,19-49)39(51)44-28-16-21-11-14-29-27(15-21)42-26-10-6-9-24(33(26)47-40(42)53-29)23-8-5-7-22-12-13-25(31(22)23)30-17-43-37(52-30)34-35(42)54-38(46-34)32(20(2)3)45-36(28)50;1-18(2)32-38-44-34-35(52-38)40-24-9-5-8-22(21-7-4-6-20-11-12-23(31(20)21)28-17-41-37(34)50-28)33(24)45-39(40)51-27-13-10-19(14-25(27)40)15-26(36(48)43-32)42-29(46)16-30(47)49-3;1-17(2)29-35-41-31-32(47-35)37-23-8-4-7-21(20-6-3-5-19-10-11-22(28(19)20)27-15-38-34(31)45-27)30(23)42-36(37)46-26-12-9-18(13-24(26)37)14-25(39-16-43)33(44)40-29/h3-19,21-23,25-26,36,40-41,44,51,58-59H,20,24H2,1-2H3,(H,54,62)(H,55,61)(H,56,60);6-12,14-15,18,20-21,29,33,41,48,51H,3-5,13,16-17,19H2,1-2H3,(H,45,50)(H,46,49);5-11,13-15,17,20,28,32,40,47-49H,4,12,16,18-19H2,1-3H3,(H,44,51)(H,45,50);4-10,12-14,17-18,26,32,39,45H,11,15-16H2,1-3H3,(H,42,46)(H,43,48);3-9,11-13,15-17,25,29,36,42H,10,14H2,1-2H3,(H,39,43)(H,40,44)/t36?,40-,41-,44+,51-,52?;29?,33-,41-,43?;28?,32-,40-,42?;26?,32-,39-,40?;25?,29-,36-,37?/m00000/s1
InChIKeyYYLMXBWPSZQLLE-IHSQCTPUSA-N
XLogP28.95
TPSA793.92 Ų
H-Bond Donors20
H-Bond Acceptors47
Rotatable Bonds23
Heavy Atoms272
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003629.96
LogP ≤ 528.95
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1047

Analyze 2,2-bis(hydroxymethyl)-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]butanamide;N-[(1S,2R)-2-hydroxy-3-oxo-3-[[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]amino]-1-phenylpropyl]benzamide;1-hydroxy-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]cyclohexane-1-carboxamide;methyl 3-oxo-3-[[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]amino]propanoate;N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]formamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]butanamide;N-[(1S,2R)-2-hydroxy-3-oxo-3-[[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]amino]-1-phenylpropyl]benzamide;1-hydroxy-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]cyclohexane-1-carboxamide;methyl 3-oxo-3-[[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]amino]propanoate;N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]formamide?
The IUPAC name of 2,2-bis(hydroxymethyl)-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]butanamide;N-[(1S,2R)-2-hydroxy-3-oxo-3-[[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]amino]-1-phenylpropyl]benzamide;1-hydroxy-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]cyclohexane-1-carboxamide;methyl 3-oxo-3-[[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]amino]propanoate;N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]formamide (CID 162050271) is 2,2-bis(hydroxymethyl)-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]butanamide;N-[(1S,2R)-2-hydroxy-3-oxo-3-[[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]amino]-1-phenylpropyl]benzamide;1-hydroxy-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]cyclohexane-1-carboxamide;methyl 3-oxo-3-[[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]amino]propanoate;N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]formamide.
What is the SMILES notation for 2,2-bis(hydroxymethyl)-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]butanamide;N-[(1S,2R)-2-hydroxy-3-oxo-3-[[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]amino]-1-phenylpropyl]benzamide;1-hydroxy-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]cyclohexane-1-carboxamide;methyl 3-oxo-3-[[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]amino]propanoate;N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]formamide?
The canonical SMILES for 2,2-bis(hydroxymethyl)-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]butanamide;N-[(1S,2R)-2-hydroxy-3-oxo-3-[[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]amino]-1-phenylpropyl]benzamide;1-hydroxy-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]cyclohexane-1-carboxamide;methyl 3-oxo-3-[[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]amino]propanoate;N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]formamide is CC(C)[C@@H]1NC(=O)C(NC(=O)C2(O)CCCCC2)Cc2ccc3c(c2)C24c5cccc(c5N[C@H]2O3)-c2cccc3c2C(=CC3)c2cnc(o2)-c2nc1oc24.CC(C)[C@@H]1NC(=O)C(NC(=O)[C@H](O)[C@@H](NC(=O)c2ccccc2)c2ccccc2)Cc2ccc3c(c2)C24c5cccc(c5N[C@H]2O3)-c2cccc3c2C(=CC3)c2cnc(o2)-c2nc1oc24.CC(C)[C@@H]1NC(=O)C(NC=O)Cc2ccc3c(c2)C24c5cccc(c5N[C@H]2O3)-c2cccc3c2C(=CC3)c2cnc(o2)-c2nc1oc24.CCC(CO)(CO)C(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5N[C@H]2O3)-c2cccc3c2C(=CC3)c2cnc(o2)-c2nc(oc24)[C@H](C(C)C)NC1=O.COC(=O)CC(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5N[C@H]2O3)-c2cccc3c2C(=CC3)c2cnc(o2)-c2nc(oc24)[C@H](C(C)C)NC1=O.
What is the InChIKey of 2,2-bis(hydroxymethyl)-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]butanamide;N-[(1S,2R)-2-hydroxy-3-oxo-3-[[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]amino]-1-phenylpropyl]benzamide;1-hydroxy-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]cyclohexane-1-carboxamide;methyl 3-oxo-3-[[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]amino]propanoate;N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]formamide?
The InChIKey is YYLMXBWPSZQLLE-IHSQCTPUSA-N. The full InChI is InChI=1S/C52H42N6O7.C43H39N5O6.C42H39N5O7.C40H33N5O7.C37H29N5O5/c1-26(2)40-50-57-43-45(65-50)52-34-18-10-17-32(31-16-9-15-28-20-21-33(39(28)31)38-25-53-49(43)63-38)42(34)58-51(52)64-37-22-19-27(23-35(37)52)24-36(47(61)55-40)54-48(62)44(59)41(29-11-5-3-6-12-29)56-46(60)30-13-7-4-8-14-30;1-21(2)33-39-47-35-36(54-39)43-27-11-7-10-25(24-9-6-8-23-13-14-26(32(23)24)31-20-44-38(35)52-31)34(27)48-41(43)53-30-15-12-22(18-28(30)43)19-29(37(49)46-33)45-40(50)42(51)16-4-3-5-17-42;1-4-41(18-48,19-49)39(51)44-28-16-21-11-14-29-27(15-21)42-26-10-6-9-24(33(26)47-40(42)53-29)23-8-5-7-22-12-13-25(31(22)23)30-17-43-37(52-30)34-35(42)54-38(46-34)32(20(2)3)45-36(28)50;1-18(2)32-38-44-34-35(52-38)40-24-9-5-8-22(21-7-4-6-20-11-12-23(31(20)21)28-17-41-37(34)50-28)33(24)45-39(40)51-27-13-10-19(14-25(27)40)15-26(36(48)43-32)42-29(46)16-30(47)49-3;1-17(2)29-35-41-31-32(47-35)37-23-8-4-7-21(20-6-3-5-19-10-11-22(28(19)20)27-15-38-34(31)45-27)30(23)42-36(37)46-26-12-9-18(13-24(26)37)14-25(39-16-43)33(44)40-29/h3-19,21-23,25-26,36,40-41,44,51,58-59H,20,24H2,1-2H3,(H,54,62)(H,55,61)(H,56,60);6-12,14-15,18,20-21,29,33,41,48,51H,3-5,13,16-17,19H2,1-2H3,(H,45,50)(H,46,49);5-11,13-15,17,20,28,32,40,47-49H,4,12,16,18-19H2,1-3H3,(H,44,51)(H,45,50);4-10,12-14,17-18,26,32,39,45H,11,15-16H2,1-3H3,(H,42,46)(H,43,48);3-9,11-13,15-17,25,29,36,42H,10,14H2,1-2H3,(H,39,43)(H,40,44)/t36?,40-,41-,44+,51-,52?;29?,33-,41-,43?;28?,32-,40-,42?;26?,32-,39-,40?;25?,29-,36-,37?/m00000/s1.
What are the key properties of 2,2-bis(hydroxymethyl)-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]butanamide;N-[(1S,2R)-2-hydroxy-3-oxo-3-[[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]amino]-1-phenylpropyl]benzamide;1-hydroxy-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]cyclohexane-1-carboxamide;methyl 3-oxo-3-[[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]amino]propanoate;N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]formamide?
2,2-bis(hydroxymethyl)-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]butanamide;N-[(1S,2R)-2-hydroxy-3-oxo-3-[[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]amino]-1-phenylpropyl]benzamide;1-hydroxy-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]cyclohexane-1-carboxamide;methyl 3-oxo-3-[[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]amino]propanoate;N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]formamide has a molecular weight of 3629.96 g/mol, XLogP of 28.95, 23 rotatable bonds, 20 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]butanamide;N-[(1S,2R)-2-hydroxy-3-oxo-3-[[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]amino]-1-phenylpropyl]benzamide;1-hydroxy-N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]cyclohexane-1-carboxamide;methyl 3-oxo-3-[[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]amino]propanoate;N-[(10S,21S)-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]formamide is sourced from PubChem (CID 162050271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).