(2R,5R,6R)-N-[2-[4-aminobutanoyl(methyl)amino]ethyl]-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N,5-dimethyl-4-oxohexanamide;(2R,5R,6R)-N-(3-aminopropylsulfonyl)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[methyl-[2-(methylamino)ethyl]amino]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-piperazin-1-yl-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoic acid;tert-butyl 4-[(3S)-3-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-7-methoxy-3-methyl-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]piperazine-1-carboxylate;methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-propan-2-ylamino]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoate;methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-piperazin-1-yl-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoate

C305H506N34O55S — CID 161442486

IUPAC(2R,5R,6R)-N-[2-[4-aminobutanoyl(methyl)amino]ethyl]-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N,5-dimethyl-4-oxohexanamide;(2R,5R,6R)-N-(3-aminopropylsulfonyl)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[methyl-[2-(methylamino)ethyl]amino]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-piperazin-1-yl-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoic acid;tert-butyl 4-[(3S)-3-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-7-methoxy-3-methyl-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]piperazine-1-carboxylate;methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-propan-2-ylamino]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoate;methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-piperazin-1-yl-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](C)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)N1CCNCC1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](C)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](CC(=O)N(CCCCC(=O)OC(C)(C)C)C(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](C)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](CC(=O)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](C)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](CC(=O)N1CCNCC1)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)N(C)CCN(C)C(=O)CCCN)OC)N(C)C(=O)[C@@H](N=C(N(C)C)N(C)C)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)NS(=O)(=O)CCCN)OC)N(C)C(=O)[C@@H](N=C(N(C)C)N(C)C)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)O)OC)N(C)C(=O)[C@@H](CC(=O)N(C)CCNC)C(C)C
InChIInChI=1S/C49H81N3O9.C47H82N8O7.C46H74N4O9.C42H73N7O8S.C41H66N4O7.C40H66N4O8.C40H64N4O7/c1-15-34(6)46(50(12)47(57)39(32(2)3)30-43(54)51(33(4)5)26-20-19-25-45(56)61-49(9,10)11)42(59-13)31-44(55)52-27-21-24-40(52)35(7)36(8)41(53)29-38(48(58)60-14)28-37-22-17-16-18-23-37;1-15-33(4)43(54(12)46(60)42(32(2)3)49-47(50(6)7)51(8)9)39(61-13)31-41(58)55-26-20-23-37(55)44(62-14)34(5)38(56)30-36(29-35-21-17-16-18-22-35)45(59)53(11)28-27-52(10)40(57)24-19-25-48;1-13-31(4)42(47(10)43(54)36(30(2)3)28-40(52)48-22-24-49(25-23-48)45(56)59-46(7,8)9)39(57-11)29-41(53)50-21-17-20-37(50)32(5)33(6)38(51)27-35(44(55)58-12)26-34-18-15-14-16-19-34;1-13-29(4)38(48(10)41(53)37(28(2)3)44-42(46(6)7)47(8)9)35(56-11)27-36(51)49-23-17-21-33(49)39(57-12)30(5)34(50)26-32(25-31-19-15-14-16-20-31)40(52)45-58(54,55)24-18-22-43;1-10-28(4)39(43(7)40(49)33(27(2)3)25-37(47)44-21-18-42-19-22-44)36(51-8)26-38(48)45-20-14-17-34(45)29(5)30(6)35(46)24-32(41(50)52-9)23-31-15-12-11-13-16-31;1-11-27(4)37(43(8)39(48)31(26(2)3)24-35(46)42(7)21-19-41-6)34(51-9)25-36(47)44-20-15-18-32(44)38(52-10)28(5)33(45)23-30(40(49)50)22-29-16-13-12-14-17-29;1-9-27(4)38(42(7)39(48)32(26(2)3)24-36(46)43-20-17-41-18-21-43)35(51-8)25-37(47)44-19-13-16-33(44)28(5)29(6)34(45)23-31(40(49)50)22-30-14-11-10-12-15-30/h16-18,22-23,32-36,38-40,42,46H,15,19-21,24-31H2,1-14H3;16-18,21-22,32-34,36-37,39,42-44H,15,19-20,23-31,48H2,1-14H3;14-16,18-19,30-33,35-37,39,42H,13,17,20-29H2,1-12H3;14-16,19-20,28-30,32-33,35,37-39H,13,17-18,21-27,43H2,1-12H3,(H,45,52);11-13,15-16,27-30,32-34,36,39,42H,10,14,17-26H2,1-9H3;12-14,16-17,26-28,30-32,34,37-38,41H,11,15,18-25H2,1-10H3,(H,49,50);10-12,14-15,26-29,31-33,35,38,41H,9,13,16-25H2,1-8H3,(H,49,50)/t34-,35+,36+,38+,39-,40-,42+,46-;33-,34-,36+,37-,39+,42-,43-,44+;31-,32+,33+,35+,36-,37-,39+,42-;29-,30-,32+,33-,35+,37-,38-,39+;28-,29+,30+,32+,33-,34-,36+,39-;27-,28-,30+,31-,32-,34+,37-,38+;27-,28+,29+,31+,32-,33-,35+,38-/m0000000/s1
InChIKeyVZLPCJLSQMFBJU-GHYZSCCGSA-N
MW5561.65 g/mol
LogP34.39
Rot. Bonds153

About (2R,5R,6R)-N-[2-[4-aminobutanoyl(methyl)amino]ethyl]-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N,5-dimethyl-4-oxohexanamide;(2R,5R,6R)-N-(3-aminopropylsulfonyl)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[methyl-[2-(methylamino)ethyl]amino]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-piperazin-1-yl-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoic acid;tert-butyl 4-[(3S)-3-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-7-methoxy-3-methyl-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]piperazine-1-carboxylate;methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-propan-2-ylamino]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoate;methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-piperazin-1-yl-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoate

(2R,5R,6R)-N-[2-[4-aminobutanoyl(methyl)amino]ethyl]-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N,5-dimethyl-4-oxohexanamide;(2R,5R,6R)-N-(3-aminopropylsulfonyl)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[methyl-[2-(methylamino)ethyl]amino]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-piperazin-1-yl-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoic acid;tert-butyl 4-[(3S)-3-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-7-methoxy-3-methyl-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]piperazine-1-carboxylate;methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-propan-2-ylamino]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoate;methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-piperazin-1-yl-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoate (PubChem CID 161442486) has the molecular formula C305H506N34O55S and a molecular weight of 5561.65 g/mol. Its IUPAC name is (2R,5R,6R)-N-[2-[4-aminobutanoyl(methyl)amino]ethyl]-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N,5-dimethyl-4-oxohexanamide;(2R,5R,6R)-N-(3-aminopropylsulfonyl)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[methyl-[2-(methylamino)ethyl]amino]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-piperazin-1-yl-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoic acid;tert-butyl 4-[(3S)-3-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-7-methoxy-3-methyl-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]piperazine-1-carboxylate;methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-propan-2-ylamino]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoate;methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-piperazin-1-yl-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoate.

Molecular Properties

Compound Name(2R,5R,6R)-N-[2-[4-aminobutanoyl(methyl)amino]ethyl]-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N,5-dimethyl-4-oxohexanamide;(2R,5R,6R)-N-(3-aminopropylsulfonyl)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[methyl-[2-(methylamino)ethyl]amino]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-piperazin-1-yl-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoic acid;tert-butyl 4-[(3S)-3-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-7-methoxy-3-methyl-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]piperazine-1-carboxylate;methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-propan-2-ylamino]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoate;methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-piperazin-1-yl-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoate
PubChem CID161442486
Molecular FormulaC305H506N34O55S
Molecular Weight5561.65 g/mol
Exact Mass5557.76
IUPAC Name(2R,5R,6R)-N-[2-[4-aminobutanoyl(methyl)amino]ethyl]-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N,5-dimethyl-4-oxohexanamide;(2R,5R,6R)-N-(3-aminopropylsulfonyl)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[methyl-[2-(methylamino)ethyl]amino]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-piperazin-1-yl-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoic acid;tert-butyl 4-[(3S)-3-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-7-methoxy-3-methyl-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]piperazine-1-carboxylate;methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-propan-2-ylamino]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoate;methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-piperazin-1-yl-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](C)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)N1CCNCC1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](C)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](CC(=O)N(CCCCC(=O)OC(C)(C)C)C(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](C)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](CC(=O)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](C)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](CC(=O)N1CCNCC1)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)N(C)CCN(C)C(=O)CCCN)OC)N(C)C(=O)[C@@H](N=C(N(C)C)N(C)C)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)NS(=O)(=O)CCCN)OC)N(C)C(=O)[C@@H](N=C(N(C)C)N(C)C)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)O)OC)N(C)C(=O)[C@@H](CC(=O)N(C)CCNC)C(C)C
InChIInChI=1S/C49H81N3O9.C47H82N8O7.C46H74N4O9.C42H73N7O8S.C41H66N4O7.C40H66N4O8.C40H64N4O7/c1-15-34(6)46(50(12)47(57)39(32(2)3)30-43(54)51(33(4)5)26-20-19-25-45(56)61-49(9,10)11)42(59-13)31-44(55)52-27-21-24-40(52)35(7)36(8)41(53)29-38(48(58)60-14)28-37-22-17-16-18-23-37;1-15-33(4)43(54(12)46(60)42(32(2)3)49-47(50(6)7)51(8)9)39(61-13)31-41(58)55-26-20-23-37(55)44(62-14)34(5)38(56)30-36(29-35-21-17-16-18-22-35)45(59)53(11)28-27-52(10)40(57)24-19-25-48;1-13-31(4)42(47(10)43(54)36(30(2)3)28-40(52)48-22-24-49(25-23-48)45(56)59-46(7,8)9)39(57-11)29-41(53)50-21-17-20-37(50)32(5)33(6)38(51)27-35(44(55)58-12)26-34-18-15-14-16-19-34;1-13-29(4)38(48(10)41(53)37(28(2)3)44-42(46(6)7)47(8)9)35(56-11)27-36(51)49-23-17-21-33(49)39(57-12)30(5)34(50)26-32(25-31-19-15-14-16-20-31)40(52)45-58(54,55)24-18-22-43;1-10-28(4)39(43(7)40(49)33(27(2)3)25-37(47)44-21-18-42-19-22-44)36(51-8)26-38(48)45-20-14-17-34(45)29(5)30(6)35(46)24-32(41(50)52-9)23-31-15-12-11-13-16-31;1-11-27(4)37(43(8)39(48)31(26(2)3)24-35(46)42(7)21-19-41-6)34(51-9)25-36(47)44-20-15-18-32(44)38(52-10)28(5)33(45)23-30(40(49)50)22-29-16-13-12-14-17-29;1-9-27(4)38(42(7)39(48)32(26(2)3)24-36(46)43-20-17-41-18-21-43)35(51-8)25-37(47)44-19-13-16-33(44)28(5)29(6)34(45)23-31(40(49)50)22-30-14-11-10-12-15-30/h16-18,22-23,32-36,38-40,42,46H,15,19-21,24-31H2,1-14H3;16-18,21-22,32-34,36-37,39,42-44H,15,19-20,23-31,48H2,1-14H3;14-16,18-19,30-33,35-37,39,42H,13,17,20-29H2,1-12H3;14-16,19-20,28-30,32-33,35,37-39H,13,17-18,21-27,43H2,1-12H3,(H,45,52);11-13,15-16,27-30,32-34,36,39,42H,10,14,17-26H2,1-9H3;12-14,16-17,26-28,30-32,34,37-38,41H,11,15,18-25H2,1-10H3,(H,49,50);10-12,14-15,26-29,31-33,35,38,41H,9,13,16-25H2,1-8H3,(H,49,50)/t34-,35+,36+,38+,39-,40-,42+,46-;33-,34-,36+,37-,39+,42-,43-,44+;31-,32+,33+,35+,36-,37-,39+,42-;29-,30-,32+,33-,35+,37-,38-,39+;28-,29+,30+,32+,33-,34-,36+,39-;27-,28-,30+,31-,32-,34+,37-,38+;27-,28+,29+,31+,32-,33-,35+,38-/m0000000/s1
InChIKeyVZLPCJLSQMFBJU-GHYZSCCGSA-N
XLogP34.39
TPSA1036.69 Ų
H-Bond Donors8
H-Bond Acceptors60
Rotatable Bonds153
Heavy Atoms395
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005561.65
LogP ≤ 534.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1060

Analyze (2R,5R,6R)-N-[2-[4-aminobutanoyl(methyl)amino]ethyl]-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N,5-dimethyl-4-oxohexanamide;(2R,5R,6R)-N-(3-aminopropylsulfonyl)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[methyl-[2-(methylamino)ethyl]amino]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-piperazin-1-yl-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoic acid;tert-butyl 4-[(3S)-3-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-7-methoxy-3-methyl-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]piperazine-1-carboxylate;methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-propan-2-ylamino]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoate;methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-piperazin-1-yl-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoate with MolForge

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Launch Full Analysis

Related Compounds

(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N-(6-methoxy-5-oxohexyl)sulfonyl-5-methyl-4-oxohexanamide
CID 159867212
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl 5-[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]sulfamoyl]pentanoate
CID 153201499
(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(3-aminopropylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[bis(dimethylamino)methylideneamino]-N,3-dimethylbutanamide
CID 118577666
(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(4-methylpyrimidin-2-yl)methyl]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-N-[3-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-4-oxohexanamide;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[dimethylamino-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylheptan-2-yl]-(2-oxopropyl)phosphinic acid;bis([(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylheptan-2-yl]-(2-oxopropyl)phosphinic acid);methane
CID 159250032
2-[[3-[(2S)-1-[4-[[2-[[dimethylamino-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 134562703
(2S,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-5-methyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid
CID 159212800
[1-[[3-[(2S)-1-[4-[[2-[[dimethylamino-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-(2-methoxy-2-oxoethyl)phosphinic acid
CID 134562730
(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[ethoxycarbonyl(methyl)amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
CID 58421809
methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S,6R)-5-(dimethylamino)-6-hydroxy-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoate
CID 158046475
(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-aminooxyhexyl(methyl)amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid
CID 159146108
(2R,5R)-2-benzyl-6-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
CID 159786884
methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-(5-methyl-4-oxohexanoyl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate
CID 167672216

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-N-[2-[4-aminobutanoyl(methyl)amino]ethyl]-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N,5-dimethyl-4-oxohexanamide;(2R,5R,6R)-N-(3-aminopropylsulfonyl)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[methyl-[2-(methylamino)ethyl]amino]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-piperazin-1-yl-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoic acid;tert-butyl 4-[(3S)-3-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-7-methoxy-3-methyl-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]piperazine-1-carboxylate;methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-propan-2-ylamino]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoate;methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-piperazin-1-yl-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoate?
The IUPAC name of (2R,5R,6R)-N-[2-[4-aminobutanoyl(methyl)amino]ethyl]-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N,5-dimethyl-4-oxohexanamide;(2R,5R,6R)-N-(3-aminopropylsulfonyl)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[methyl-[2-(methylamino)ethyl]amino]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-piperazin-1-yl-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoic acid;tert-butyl 4-[(3S)-3-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-7-methoxy-3-methyl-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]piperazine-1-carboxylate;methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-propan-2-ylamino]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoate;methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-piperazin-1-yl-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoate (CID 161442486) is (2R,5R,6R)-N-[2-[4-aminobutanoyl(methyl)amino]ethyl]-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N,5-dimethyl-4-oxohexanamide;(2R,5R,6R)-N-(3-aminopropylsulfonyl)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[methyl-[2-(methylamino)ethyl]amino]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-piperazin-1-yl-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoic acid;tert-butyl 4-[(3S)-3-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-7-methoxy-3-methyl-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]piperazine-1-carboxylate;methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-propan-2-ylamino]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoate;methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-piperazin-1-yl-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoate.
What is the SMILES notation for (2R,5R,6R)-N-[2-[4-aminobutanoyl(methyl)amino]ethyl]-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N,5-dimethyl-4-oxohexanamide;(2R,5R,6R)-N-(3-aminopropylsulfonyl)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[methyl-[2-(methylamino)ethyl]amino]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-piperazin-1-yl-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoic acid;tert-butyl 4-[(3S)-3-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-7-methoxy-3-methyl-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]piperazine-1-carboxylate;methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-propan-2-ylamino]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoate;methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-piperazin-1-yl-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoate?
The canonical SMILES for (2R,5R,6R)-N-[2-[4-aminobutanoyl(methyl)amino]ethyl]-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N,5-dimethyl-4-oxohexanamide;(2R,5R,6R)-N-(3-aminopropylsulfonyl)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[methyl-[2-(methylamino)ethyl]amino]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-piperazin-1-yl-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoic acid;tert-butyl 4-[(3S)-3-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-7-methoxy-3-methyl-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]piperazine-1-carboxylate;methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-propan-2-ylamino]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoate;methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-piperazin-1-yl-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](C)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)N1CCNCC1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](C)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](CC(=O)N(CCCCC(=O)OC(C)(C)C)C(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](C)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](CC(=O)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](C)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](CC(=O)N1CCNCC1)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)N(C)CCN(C)C(=O)CCCN)OC)N(C)C(=O)[C@@H](N=C(N(C)C)N(C)C)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)NS(=O)(=O)CCCN)OC)N(C)C(=O)[C@@H](N=C(N(C)C)N(C)C)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)O)OC)N(C)C(=O)[C@@H](CC(=O)N(C)CCNC)C(C)C.
What is the InChIKey of (2R,5R,6R)-N-[2-[4-aminobutanoyl(methyl)amino]ethyl]-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N,5-dimethyl-4-oxohexanamide;(2R,5R,6R)-N-(3-aminopropylsulfonyl)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[methyl-[2-(methylamino)ethyl]amino]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-piperazin-1-yl-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoic acid;tert-butyl 4-[(3S)-3-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-7-methoxy-3-methyl-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]piperazine-1-carboxylate;methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-propan-2-ylamino]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoate;methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-piperazin-1-yl-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoate?
The InChIKey is VZLPCJLSQMFBJU-GHYZSCCGSA-N. The full InChI is InChI=1S/C49H81N3O9.C47H82N8O7.C46H74N4O9.C42H73N7O8S.C41H66N4O7.C40H66N4O8.C40H64N4O7/c1-15-34(6)46(50(12)47(57)39(32(2)3)30-43(54)51(33(4)5)26-20-19-25-45(56)61-49(9,10)11)42(59-13)31-44(55)52-27-21-24-40(52)35(7)36(8)41(53)29-38(48(58)60-14)28-37-22-17-16-18-23-37;1-15-33(4)43(54(12)46(60)42(32(2)3)49-47(50(6)7)51(8)9)39(61-13)31-41(58)55-26-20-23-37(55)44(62-14)34(5)38(56)30-36(29-35-21-17-16-18-22-35)45(59)53(11)28-27-52(10)40(57)24-19-25-48;1-13-31(4)42(47(10)43(54)36(30(2)3)28-40(52)48-22-24-49(25-23-48)45(56)59-46(7,8)9)39(57-11)29-41(53)50-21-17-20-37(50)32(5)33(6)38(51)27-35(44(55)58-12)26-34-18-15-14-16-19-34;1-13-29(4)38(48(10)41(53)37(28(2)3)44-42(46(6)7)47(8)9)35(56-11)27-36(51)49-23-17-21-33(49)39(57-12)30(5)34(50)26-32(25-31-19-15-14-16-20-31)40(52)45-58(54,55)24-18-22-43;1-10-28(4)39(43(7)40(49)33(27(2)3)25-37(47)44-21-18-42-19-22-44)36(51-8)26-38(48)45-20-14-17-34(45)29(5)30(6)35(46)24-32(41(50)52-9)23-31-15-12-11-13-16-31;1-11-27(4)37(43(8)39(48)31(26(2)3)24-35(46)42(7)21-19-41-6)34(51-9)25-36(47)44-20-15-18-32(44)38(52-10)28(5)33(45)23-30(40(49)50)22-29-16-13-12-14-17-29;1-9-27(4)38(42(7)39(48)32(26(2)3)24-36(46)43-20-17-41-18-21-43)35(51-8)25-37(47)44-19-13-16-33(44)28(5)29(6)34(45)23-31(40(49)50)22-30-14-11-10-12-15-30/h16-18,22-23,32-36,38-40,42,46H,15,19-21,24-31H2,1-14H3;16-18,21-22,32-34,36-37,39,42-44H,15,19-20,23-31,48H2,1-14H3;14-16,18-19,30-33,35-37,39,42H,13,17,20-29H2,1-12H3;14-16,19-20,28-30,32-33,35,37-39H,13,17-18,21-27,43H2,1-12H3,(H,45,52);11-13,15-16,27-30,32-34,36,39,42H,10,14,17-26H2,1-9H3;12-14,16-17,26-28,30-32,34,37-38,41H,11,15,18-25H2,1-10H3,(H,49,50);10-12,14-15,26-29,31-33,35,38,41H,9,13,16-25H2,1-8H3,(H,49,50)/t34-,35+,36+,38+,39-,40-,42+,46-;33-,34-,36+,37-,39+,42-,43-,44+;31-,32+,33+,35+,36-,37-,39+,42-;29-,30-,32+,33-,35+,37-,38-,39+;28-,29+,30+,32+,33-,34-,36+,39-;27-,28-,30+,31-,32-,34+,37-,38+;27-,28+,29+,31+,32-,33-,35+,38-/m0000000/s1.
What are the key properties of (2R,5R,6R)-N-[2-[4-aminobutanoyl(methyl)amino]ethyl]-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N,5-dimethyl-4-oxohexanamide;(2R,5R,6R)-N-(3-aminopropylsulfonyl)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[methyl-[2-(methylamino)ethyl]amino]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-piperazin-1-yl-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoic acid;tert-butyl 4-[(3S)-3-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-7-methoxy-3-methyl-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]piperazine-1-carboxylate;methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-propan-2-ylamino]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoate;methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-piperazin-1-yl-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoate?
(2R,5R,6R)-N-[2-[4-aminobutanoyl(methyl)amino]ethyl]-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N,5-dimethyl-4-oxohexanamide;(2R,5R,6R)-N-(3-aminopropylsulfonyl)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[methyl-[2-(methylamino)ethyl]amino]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-piperazin-1-yl-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoic acid;tert-butyl 4-[(3S)-3-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-7-methoxy-3-methyl-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]piperazine-1-carboxylate;methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-propan-2-ylamino]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoate;methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-piperazin-1-yl-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoate has a molecular weight of 5561.65 g/mol, XLogP of 34.39, 153 rotatable bonds, 8 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R)-N-[2-[4-aminobutanoyl(methyl)amino]ethyl]-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-N,5-dimethyl-4-oxohexanamide;(2R,5R,6R)-N-(3-aminopropylsulfonyl)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[bis(dimethylamino)methylideneamino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanamide;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[methyl-[2-(methylamino)ethyl]amino]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-piperazin-1-yl-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoic acid;tert-butyl 4-[(3S)-3-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-7-methoxy-3-methyl-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]piperazine-1-carboxylate;methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-propan-2-ylamino]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoate;methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-piperazin-1-yl-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanoate is sourced from PubChem (CID 161442486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).