(2R)-2-benzyl-N'-[2-[benzyl(methyl)amino]ethyl]-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-5-yn-2-yl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-5-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)pent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide

C233H333N25O30S — CID 161042280

IUPAC(2R)-2-benzyl-N'-[2-[benzyl(methyl)amino]ethyl]-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-5-yn-2-yl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-5-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)pent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide
SMILESC#CCC[C@H](NC(=O)[C@@H](CC(=O)N(C)CCN(C)Cc1ccccc1)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCC#C.C#CCC[C@H](NC(=O)[C@@H](CC(=O)N(C)CCN(CC)CC)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCC#C.C#CCC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)N(C)CCN(C)C)Cc1ccccc1)C(C#C)C#C.C#CCC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)N(C)CCN(C)CC)Cc1ccccc1)C(C#C)C#C.C#CCC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)N(C)CCN(C)CC)Cc1ccccc1)C(C#C)c1cscn1.C#CCC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)N(C)CCN(CC)CC)Cc1ccccc1)C(C#C)C#C
InChIInChI=1S/C42H58N4O5.C39H55N5O5S.C39H56N4O5.C38H54N4O5.C38H58N4O5.C37H52N4O5/c1-5-7-24-36(42(51)44-37(29-33-20-14-10-15-21-33)40(49)38(47)25-8-6-2)43-41(50)35(28-32-18-12-9-13-19-32)30-39(48)46(4)27-26-45(3)31-34-22-16-11-17-23-34;1-6-9-20-34(45)37(47)32(24-29-18-14-11-15-19-29)41-39(49)36(31(7-2)33-26-50-27-40-33)42-38(48)30(23-28-16-12-10-13-17-28)25-35(46)44(5)22-21-43(4)8-3;1-7-12-23-34(44)37(46)33(27-30-21-17-14-18-22-30)40-39(48)36(31(8-2)9-3)41-38(47)32(26-29-19-15-13-16-20-29)28-35(45)42(6)24-25-43(10-4)11-5;1-7-11-22-33(43)36(45)32(26-29-20-16-13-17-21-29)39-38(47)35(30(8-2)9-3)40-37(46)31(25-28-18-14-12-15-19-28)27-34(44)42(6)24-23-41(5)10-4;1-6-10-22-32(38(47)40-33(27-30-20-16-13-17-21-30)36(45)34(43)23-11-7-2)39-37(46)31(26-29-18-14-12-15-19-29)28-35(44)41(5)24-25-42(8-3)9-4;1-7-10-21-32(42)35(44)31(25-28-19-15-12-16-20-28)38-37(46)34(29(8-2)9-3)39-36(45)30(24-27-17-13-11-14-18-27)26-33(43)41(6)23-22-40(4)5/h1-2,9,11-13,16-19,22-23,33,35-38,40,47,49H,7-8,10,14-15,20-21,24-31H2,3-4H3,(H,43,50)(H,44,51);1-2,10,12-13,16-17,26-27,29-32,34,36-37,45,47H,8-9,11,14-15,18-25H2,3-5H3,(H,41,49)(H,42,48);1-3,13,15-16,19-20,30-34,36-37,44,46H,10-12,14,17-18,21-28H2,4-6H3,(H,40,48)(H,41,47);1-3,12,14-15,18-19,29-33,35-36,43,45H,10-11,13,16-17,20-27H2,4-6H3,(H,39,47)(H,40,46);1-2,12,14-15,18-19,30-34,36,43,45H,8-11,13,16-17,20-28H2,3-5H3,(H,39,46)(H,40,47);1-3,11,13-14,17-18,28-32,34-35,42,44H,10,12,15-16,19-26H2,4-6H3,(H,38,46)(H,39,45)/t35-,36+,37+,38+,40-;30-,31?,32+,34+,36+,37-;32-,33+,34+,36+,37-;31-,32+,33+,35+,36-;31-,32+,33+,34+,36-;30-,31+,32+,34+,35-/m111111/s1
InChIKeyUBAQIEALRFPZAX-PVKWAVCSSA-N
MW3996.44 g/mol
LogP19.24
Rot. Bonds119

About (2R)-2-benzyl-N'-[2-[benzyl(methyl)amino]ethyl]-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-5-yn-2-yl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-5-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)pent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide

(2R)-2-benzyl-N'-[2-[benzyl(methyl)amino]ethyl]-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-5-yn-2-yl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-5-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)pent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide (PubChem CID 161042280) has the molecular formula C233H333N25O30S and a molecular weight of 3996.44 g/mol. Its IUPAC name is (2R)-2-benzyl-N'-[2-[benzyl(methyl)amino]ethyl]-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-5-yn-2-yl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-5-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)pent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide.

Molecular Properties

Compound Name(2R)-2-benzyl-N'-[2-[benzyl(methyl)amino]ethyl]-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-5-yn-2-yl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-5-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)pent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide
PubChem CID161042280
Molecular FormulaC233H333N25O30S
Molecular Weight3996.44 g/mol
Exact Mass3993.50
IUPAC Name(2R)-2-benzyl-N'-[2-[benzyl(methyl)amino]ethyl]-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-5-yn-2-yl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-5-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)pent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide
SMILESC#CCC[C@H](NC(=O)[C@@H](CC(=O)N(C)CCN(C)Cc1ccccc1)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCC#C.C#CCC[C@H](NC(=O)[C@@H](CC(=O)N(C)CCN(CC)CC)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCC#C.C#CCC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)N(C)CCN(C)C)Cc1ccccc1)C(C#C)C#C.C#CCC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)N(C)CCN(C)CC)Cc1ccccc1)C(C#C)C#C.C#CCC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)N(C)CCN(C)CC)Cc1ccccc1)C(C#C)c1cscn1.C#CCC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)N(C)CCN(CC)CC)Cc1ccccc1)C(C#C)C#C
InChIInChI=1S/C42H58N4O5.C39H55N5O5S.C39H56N4O5.C38H54N4O5.C38H58N4O5.C37H52N4O5/c1-5-7-24-36(42(51)44-37(29-33-20-14-10-15-21-33)40(49)38(47)25-8-6-2)43-41(50)35(28-32-18-12-9-13-19-32)30-39(48)46(4)27-26-45(3)31-34-22-16-11-17-23-34;1-6-9-20-34(45)37(47)32(24-29-18-14-11-15-19-29)41-39(49)36(31(7-2)33-26-50-27-40-33)42-38(48)30(23-28-16-12-10-13-17-28)25-35(46)44(5)22-21-43(4)8-3;1-7-12-23-34(44)37(46)33(27-30-21-17-14-18-22-30)40-39(48)36(31(8-2)9-3)41-38(47)32(26-29-19-15-13-16-20-29)28-35(45)42(6)24-25-43(10-4)11-5;1-7-11-22-33(43)36(45)32(26-29-20-16-13-17-21-29)39-38(47)35(30(8-2)9-3)40-37(46)31(25-28-18-14-12-15-19-28)27-34(44)42(6)24-23-41(5)10-4;1-6-10-22-32(38(47)40-33(27-30-20-16-13-17-21-30)36(45)34(43)23-11-7-2)39-37(46)31(26-29-18-14-12-15-19-29)28-35(44)41(5)24-25-42(8-3)9-4;1-7-10-21-32(42)35(44)31(25-28-19-15-12-16-20-28)38-37(46)34(29(8-2)9-3)39-36(45)30(24-27-17-13-11-14-18-27)26-33(43)41(6)23-22-40(4)5/h1-2,9,11-13,16-19,22-23,33,35-38,40,47,49H,7-8,10,14-15,20-21,24-31H2,3-4H3,(H,43,50)(H,44,51);1-2,10,12-13,16-17,26-27,29-32,34,36-37,45,47H,8-9,11,14-15,18-25H2,3-5H3,(H,41,49)(H,42,48);1-3,13,15-16,19-20,30-34,36-37,44,46H,10-12,14,17-18,21-28H2,4-6H3,(H,40,48)(H,41,47);1-3,12,14-15,18-19,29-33,35-36,43,45H,10-11,13,16-17,20-27H2,4-6H3,(H,39,47)(H,40,46);1-2,12,14-15,18-19,30-34,36,43,45H,8-11,13,16-17,20-28H2,3-5H3,(H,39,46)(H,40,47);1-3,11,13-14,17-18,28-32,34-35,42,44H,10,12,15-16,19-26H2,4-6H3,(H,38,46)(H,39,45)/t35-,36+,37+,38+,40-;30-,31?,32+,34+,36+,37-;32-,33+,34+,36+,37-;31-,32+,33+,35+,36-;31-,32+,33+,34+,36-;30-,31+,32+,34+,35-/m111111/s1
InChIKeyUBAQIEALRFPZAX-PVKWAVCSSA-N
XLogP19.24
TPSA746.15 Ų
H-Bond Donors24
H-Bond Acceptors38
Rotatable Bonds119
Heavy Atoms289
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003996.44
LogP ≤ 519.24
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1038

Analyze (2R)-2-benzyl-N'-[2-[benzyl(methyl)amino]ethyl]-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-5-yn-2-yl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-5-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)pent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide with MolForge

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What is the IUPAC name of (2R)-2-benzyl-N'-[2-[benzyl(methyl)amino]ethyl]-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-5-yn-2-yl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-5-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)pent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide?
The IUPAC name of (2R)-2-benzyl-N'-[2-[benzyl(methyl)amino]ethyl]-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-5-yn-2-yl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-5-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)pent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide (CID 161042280) is (2R)-2-benzyl-N'-[2-[benzyl(methyl)amino]ethyl]-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-5-yn-2-yl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-5-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)pent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide.
What is the SMILES notation for (2R)-2-benzyl-N'-[2-[benzyl(methyl)amino]ethyl]-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-5-yn-2-yl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-5-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)pent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide?
The canonical SMILES for (2R)-2-benzyl-N'-[2-[benzyl(methyl)amino]ethyl]-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-5-yn-2-yl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-5-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)pent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide is C#CCC[C@H](NC(=O)[C@@H](CC(=O)N(C)CCN(C)Cc1ccccc1)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCC#C.C#CCC[C@H](NC(=O)[C@@H](CC(=O)N(C)CCN(CC)CC)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCC#C.C#CCC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)N(C)CCN(C)C)Cc1ccccc1)C(C#C)C#C.C#CCC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)N(C)CCN(C)CC)Cc1ccccc1)C(C#C)C#C.C#CCC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)N(C)CCN(C)CC)Cc1ccccc1)C(C#C)c1cscn1.C#CCC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)N(C)CCN(CC)CC)Cc1ccccc1)C(C#C)C#C.
What is the InChIKey of (2R)-2-benzyl-N'-[2-[benzyl(methyl)amino]ethyl]-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-5-yn-2-yl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-5-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)pent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide?
The InChIKey is UBAQIEALRFPZAX-PVKWAVCSSA-N. The full InChI is InChI=1S/C42H58N4O5.C39H55N5O5S.C39H56N4O5.C38H54N4O5.C38H58N4O5.C37H52N4O5/c1-5-7-24-36(42(51)44-37(29-33-20-14-10-15-21-33)40(49)38(47)25-8-6-2)43-41(50)35(28-32-18-12-9-13-19-32)30-39(48)46(4)27-26-45(3)31-34-22-16-11-17-23-34;1-6-9-20-34(45)37(47)32(24-29-18-14-11-15-19-29)41-39(49)36(31(7-2)33-26-50-27-40-33)42-38(48)30(23-28-16-12-10-13-17-28)25-35(46)44(5)22-21-43(4)8-3;1-7-12-23-34(44)37(46)33(27-30-21-17-14-18-22-30)40-39(48)36(31(8-2)9-3)41-38(47)32(26-29-19-15-13-16-20-29)28-35(45)42(6)24-25-43(10-4)11-5;1-7-11-22-33(43)36(45)32(26-29-20-16-13-17-21-29)39-38(47)35(30(8-2)9-3)40-37(46)31(25-28-18-14-12-15-19-28)27-34(44)42(6)24-23-41(5)10-4;1-6-10-22-32(38(47)40-33(27-30-20-16-13-17-21-30)36(45)34(43)23-11-7-2)39-37(46)31(26-29-18-14-12-15-19-29)28-35(44)41(5)24-25-42(8-3)9-4;1-7-10-21-32(42)35(44)31(25-28-19-15-12-16-20-28)38-37(46)34(29(8-2)9-3)39-36(45)30(24-27-17-13-11-14-18-27)26-33(43)41(6)23-22-40(4)5/h1-2,9,11-13,16-19,22-23,33,35-38,40,47,49H,7-8,10,14-15,20-21,24-31H2,3-4H3,(H,43,50)(H,44,51);1-2,10,12-13,16-17,26-27,29-32,34,36-37,45,47H,8-9,11,14-15,18-25H2,3-5H3,(H,41,49)(H,42,48);1-3,13,15-16,19-20,30-34,36-37,44,46H,10-12,14,17-18,21-28H2,4-6H3,(H,40,48)(H,41,47);1-3,12,14-15,18-19,29-33,35-36,43,45H,10-11,13,16-17,20-27H2,4-6H3,(H,39,47)(H,40,46);1-2,12,14-15,18-19,30-34,36,43,45H,8-11,13,16-17,20-28H2,3-5H3,(H,39,46)(H,40,47);1-3,11,13-14,17-18,28-32,34-35,42,44H,10,12,15-16,19-26H2,4-6H3,(H,38,46)(H,39,45)/t35-,36+,37+,38+,40-;30-,31?,32+,34+,36+,37-;32-,33+,34+,36+,37-;31-,32+,33+,35+,36-;31-,32+,33+,34+,36-;30-,31+,32+,34+,35-/m111111/s1.
What are the key properties of (2R)-2-benzyl-N'-[2-[benzyl(methyl)amino]ethyl]-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-5-yn-2-yl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-5-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)pent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide?
(2R)-2-benzyl-N'-[2-[benzyl(methyl)amino]ethyl]-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-5-yn-2-yl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-5-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)pent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide has a molecular weight of 3996.44 g/mol, XLogP of 19.24, 119 rotatable bonds, 24 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-N'-[2-[benzyl(methyl)amino]ethyl]-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-5-yn-2-yl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-3-ethynyl-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxohex-5-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide;(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)pent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide is sourced from PubChem (CID 161042280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).