tert-butyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-(pyrimidin-2-ylmethyl)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;tert-butyl 4-[N'-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-cyano-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-2-[(4-methoxypyrimidin-2-yl)methyl]-N,3-dimethylbutanamide

C209H333N25O30 — CID 157253887

IUPACtert-butyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-(pyrimidin-2-ylmethyl)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;tert-butyl 4-[N'-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-cyano-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-2-[(4-methoxypyrimidin-2-yl)methyl]-N,3-dimethylbutanamide
SMILESCCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)Cc1ccccc1)OC)N(C)C(=O)C(Cc1nccc(OC)n1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)OC)N(C)C(=O)[C@@H](Cc1ncccn1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C#N)Cc1ccccc1)OC)N(C)C(=O)[C@@H](Cc1ncccn1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)Cc1ccccc1)OC)N(C)C(=O)[C@@H](/N=C(\N(C)C)N1CCN(C(=O)OC(C)(C)C)CC1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)Cc1ccccc1)OC)N(C)C(=O)[C@@H](/N=C(\N(C)C)N1CCNCC1)C(C)C
InChIInChI=1S/C46H78N6O7.C43H66N4O7.C41H70N6O5.C40H62N4O6.C39H57N5O5/c1-15-33(5)41(49(12)43(55)40(31(2)3)47-44(48(10)11)50-24-26-51(27-25-50)45(56)59-46(7,8)9)38(57-13)30-39(54)52-23-19-22-36(52)42(58-14)34(6)37(53)29-32(4)28-35-20-17-16-18-21-35;1-12-29(4)39(46(9)41(50)33(28(2)3)26-37-44-21-17-22-45-37)36(52-10)27-38(49)47-23-16-20-34(47)40(53-11)30(5)35(48)25-32(42(51)54-43(6,7)8)24-31-18-14-13-15-19-31;1-12-30(5)38(45(9)40(50)37(28(2)3)43-41(44(7)8)46-23-20-42-21-24-46)35(51-10)27-36(49)47-22-16-19-33(47)39(52-11)31(6)34(48)26-29(4)25-32-17-14-13-15-18-32;1-11-28(5)38(43(7)40(47)31(26(2)3)24-35-41-20-19-36(42-35)49-9)34(48-8)25-37(46)44-21-15-18-32(44)39(50-10)29(6)33(45)23-27(4)22-30-16-13-12-14-17-30;1-9-27(4)37(43(6)39(47)31(26(2)3)23-35-41-18-14-19-42-35)34(48-7)24-36(46)44-20-13-17-32(44)38(49-8)28(5)33(45)22-30(25-40)21-29-15-11-10-12-16-29/h16-18,20-21,31-34,36,38,40-42H,15,19,22-30H2,1-14H3;13-15,17-19,21-22,28-30,32-34,36,39-40H,12,16,20,23-27H2,1-11H3;13-15,17-18,28-31,33,35,37-39,42H,12,16,19-27H2,1-11H3;12-14,16-17,19-20,26-29,31-32,34,38-39H,11,15,18,21-25H2,1-10H3;10-12,14-16,18-19,26-28,30-32,34,37-38H,9,13,17,20-24H2,1-8H3/b47-44+;;43-41+;;/t32-,33+,34+,36+,38-,40+,41+,42-;29-,30-,32+,33-,34-,36+,39-,40+;29-,30+,31+,33+,35-,37+,38+,39-;27-,28?,29+,31?,32+,34-,38+,39-;27-,28-,30+,31-,32-,34+,37-,38+/m10110/s1
InChIKeyAWQRQGQUACHZTB-KCVQOHKJSA-N
MW3676.11 g/mol
LogP28.81
Rot. Bonds95

About tert-butyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-(pyrimidin-2-ylmethyl)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;tert-butyl 4-[N'-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-cyano-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-2-[(4-methoxypyrimidin-2-yl)methyl]-N,3-dimethylbutanamide

tert-butyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-(pyrimidin-2-ylmethyl)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;tert-butyl 4-[N'-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-cyano-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-2-[(4-methoxypyrimidin-2-yl)methyl]-N,3-dimethylbutanamide (PubChem CID 157253887) has the molecular formula C209H333N25O30 and a molecular weight of 3676.11 g/mol. Its IUPAC name is tert-butyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-(pyrimidin-2-ylmethyl)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;tert-butyl 4-[N'-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-cyano-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-2-[(4-methoxypyrimidin-2-yl)methyl]-N,3-dimethylbutanamide.

Molecular Properties

Compound Nametert-butyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-(pyrimidin-2-ylmethyl)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;tert-butyl 4-[N'-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-cyano-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-2-[(4-methoxypyrimidin-2-yl)methyl]-N,3-dimethylbutanamide
PubChem CID157253887
Molecular FormulaC209H333N25O30
Molecular Weight3676.11 g/mol
Exact Mass3673.53
IUPAC Nametert-butyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-(pyrimidin-2-ylmethyl)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;tert-butyl 4-[N'-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-cyano-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-2-[(4-methoxypyrimidin-2-yl)methyl]-N,3-dimethylbutanamide
SMILESCCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)Cc1ccccc1)OC)N(C)C(=O)C(Cc1nccc(OC)n1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)OC)N(C)C(=O)[C@@H](Cc1ncccn1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C#N)Cc1ccccc1)OC)N(C)C(=O)[C@@H](Cc1ncccn1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)Cc1ccccc1)OC)N(C)C(=O)[C@@H](/N=C(\N(C)C)N1CCN(C(=O)OC(C)(C)C)CC1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)Cc1ccccc1)OC)N(C)C(=O)[C@@H](/N=C(\N(C)C)N1CCNCC1)C(C)C
InChIInChI=1S/C46H78N6O7.C43H66N4O7.C41H70N6O5.C40H62N4O6.C39H57N5O5/c1-15-33(5)41(49(12)43(55)40(31(2)3)47-44(48(10)11)50-24-26-51(27-25-50)45(56)59-46(7,8)9)38(57-13)30-39(54)52-23-19-22-36(52)42(58-14)34(6)37(53)29-32(4)28-35-20-17-16-18-21-35;1-12-29(4)39(46(9)41(50)33(28(2)3)26-37-44-21-17-22-45-37)36(52-10)27-38(49)47-23-16-20-34(47)40(53-11)30(5)35(48)25-32(42(51)54-43(6,7)8)24-31-18-14-13-15-19-31;1-12-30(5)38(45(9)40(50)37(28(2)3)43-41(44(7)8)46-23-20-42-21-24-46)35(51-10)27-36(49)47-22-16-19-33(47)39(52-11)31(6)34(48)26-29(4)25-32-17-14-13-15-18-32;1-11-28(5)38(43(7)40(47)31(26(2)3)24-35-41-20-19-36(42-35)49-9)34(48-8)25-37(46)44-21-15-18-32(44)39(50-10)29(6)33(45)23-27(4)22-30-16-13-12-14-17-30;1-9-27(4)37(43(6)39(47)31(26(2)3)23-35-41-18-14-19-42-35)34(48-7)24-36(46)44-20-13-17-32(44)38(49-8)28(5)33(45)22-30(25-40)21-29-15-11-10-12-16-29/h16-18,20-21,31-34,36,38,40-42H,15,19,22-30H2,1-14H3;13-15,17-19,21-22,28-30,32-34,36,39-40H,12,16,20,23-27H2,1-11H3;13-15,17-18,28-31,33,35,37-39,42H,12,16,19-27H2,1-11H3;12-14,16-17,19-20,26-29,31-32,34,38-39H,11,15,18,21-25H2,1-10H3;10-12,14-16,18-19,26-28,30-32,34,37-38H,9,13,17,20-24H2,1-8H3/b47-44+;;43-41+;;/t32-,33+,34+,36+,38-,40+,41+,42-;29-,30-,32+,33-,34-,36+,39-,40+;29-,30+,31+,33+,35-,37+,38+,39-;27-,28?,29+,31?,32+,34-,38+,39-;27-,28-,30+,31-,32-,34+,37-,38+/m10110/s1
InChIKeyAWQRQGQUACHZTB-KCVQOHKJSA-N
XLogP28.81
TPSA596.66 Ų
H-Bond Donors1
H-Bond Acceptors40
Rotatable Bonds95
Heavy Atoms264
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003676.11
LogP ≤ 528.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1040

Analyze tert-butyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-(pyrimidin-2-ylmethyl)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;tert-butyl 4-[N'-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-cyano-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-2-[(4-methoxypyrimidin-2-yl)methyl]-N,3-dimethylbutanamide with MolForge

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What is the IUPAC name of tert-butyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-(pyrimidin-2-ylmethyl)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;tert-butyl 4-[N'-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-cyano-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-2-[(4-methoxypyrimidin-2-yl)methyl]-N,3-dimethylbutanamide?
The IUPAC name of tert-butyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-(pyrimidin-2-ylmethyl)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;tert-butyl 4-[N'-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-cyano-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-2-[(4-methoxypyrimidin-2-yl)methyl]-N,3-dimethylbutanamide (CID 157253887) is tert-butyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-(pyrimidin-2-ylmethyl)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;tert-butyl 4-[N'-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-cyano-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-2-[(4-methoxypyrimidin-2-yl)methyl]-N,3-dimethylbutanamide.
What is the SMILES notation for tert-butyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-(pyrimidin-2-ylmethyl)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;tert-butyl 4-[N'-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-cyano-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-2-[(4-methoxypyrimidin-2-yl)methyl]-N,3-dimethylbutanamide?
The canonical SMILES for tert-butyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-(pyrimidin-2-ylmethyl)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;tert-butyl 4-[N'-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-cyano-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-2-[(4-methoxypyrimidin-2-yl)methyl]-N,3-dimethylbutanamide is CCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)Cc1ccccc1)OC)N(C)C(=O)C(Cc1nccc(OC)n1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)OC)N(C)C(=O)[C@@H](Cc1ncccn1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C#N)Cc1ccccc1)OC)N(C)C(=O)[C@@H](Cc1ncccn1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)Cc1ccccc1)OC)N(C)C(=O)[C@@H](/N=C(\N(C)C)N1CCN(C(=O)OC(C)(C)C)CC1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)Cc1ccccc1)OC)N(C)C(=O)[C@@H](/N=C(\N(C)C)N1CCNCC1)C(C)C.
What is the InChIKey of tert-butyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-(pyrimidin-2-ylmethyl)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;tert-butyl 4-[N'-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-cyano-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-2-[(4-methoxypyrimidin-2-yl)methyl]-N,3-dimethylbutanamide?
The InChIKey is AWQRQGQUACHZTB-KCVQOHKJSA-N. The full InChI is InChI=1S/C46H78N6O7.C43H66N4O7.C41H70N6O5.C40H62N4O6.C39H57N5O5/c1-15-33(5)41(49(12)43(55)40(31(2)3)47-44(48(10)11)50-24-26-51(27-25-50)45(56)59-46(7,8)9)38(57-13)30-39(54)52-23-19-22-36(52)42(58-14)34(6)37(53)29-32(4)28-35-20-17-16-18-21-35;1-12-29(4)39(46(9)41(50)33(28(2)3)26-37-44-21-17-22-45-37)36(52-10)27-38(49)47-23-16-20-34(47)40(53-11)30(5)35(48)25-32(42(51)54-43(6,7)8)24-31-18-14-13-15-19-31;1-12-30(5)38(45(9)40(50)37(28(2)3)43-41(44(7)8)46-23-20-42-21-24-46)35(51-10)27-36(49)47-22-16-19-33(47)39(52-11)31(6)34(48)26-29(4)25-32-17-14-13-15-18-32;1-11-28(5)38(43(7)40(47)31(26(2)3)24-35-41-20-19-36(42-35)49-9)34(48-8)25-37(46)44-21-15-18-32(44)39(50-10)29(6)33(45)23-27(4)22-30-16-13-12-14-17-30;1-9-27(4)37(43(6)39(47)31(26(2)3)23-35-41-18-14-19-42-35)34(48-7)24-36(46)44-20-13-17-32(44)38(49-8)28(5)33(45)22-30(25-40)21-29-15-11-10-12-16-29/h16-18,20-21,31-34,36,38,40-42H,15,19,22-30H2,1-14H3;13-15,17-19,21-22,28-30,32-34,36,39-40H,12,16,20,23-27H2,1-11H3;13-15,17-18,28-31,33,35,37-39,42H,12,16,19-27H2,1-11H3;12-14,16-17,19-20,26-29,31-32,34,38-39H,11,15,18,21-25H2,1-10H3;10-12,14-16,18-19,26-28,30-32,34,37-38H,9,13,17,20-24H2,1-8H3/b47-44+;;43-41+;;/t32-,33+,34+,36+,38-,40+,41+,42-;29-,30-,32+,33-,34-,36+,39-,40+;29-,30+,31+,33+,35-,37+,38+,39-;27-,28?,29+,31?,32+,34-,38+,39-;27-,28-,30+,31-,32-,34+,37-,38+/m10110/s1.
What are the key properties of tert-butyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-(pyrimidin-2-ylmethyl)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;tert-butyl 4-[N'-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-cyano-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-2-[(4-methoxypyrimidin-2-yl)methyl]-N,3-dimethylbutanamide?
tert-butyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-(pyrimidin-2-ylmethyl)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;tert-butyl 4-[N'-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-cyano-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-2-[(4-methoxypyrimidin-2-yl)methyl]-N,3-dimethylbutanamide has a molecular weight of 3676.11 g/mol, XLogP of 28.81, 95 rotatable bonds, 1 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-(pyrimidin-2-ylmethyl)butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate;tert-butyl 4-[N'-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-cyano-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide;(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-2-[(4-methoxypyrimidin-2-yl)methyl]-N,3-dimethylbutanamide is sourced from PubChem (CID 157253887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).