(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

C188H312N27O32P3S — CID 159250032

IUPAC(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
SMILESC.C.C.C=C1C=CC(=O)N1Cc1cn(CCCS(=O)(=O)NC(=O)[C@@H](CC(=O)[C@H](C)[C@@H](OC)[C@@H]2CCCN2C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](Cc2nccc(C)n2)C(C)C)Cc2ccccc2)nn1.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)P(=O)(O)CC(C)=O)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](C)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)P(=O)(O)CC(C)=O)OC)N(C)C(=O)[C@@H](/N=C(\N(C)C)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)P(=O)(O)CC(C)=O)OC)N(C)C(=O)[C@@H](/N=C(\N(C)C)N1CCNCC1)C(C)C
InChIInChI=1S/C51H73N9O9S.C48H81N6O9P.2C43H73N6O7P.3CH4/c1-11-34(4)48(57(8)51(65)41(33(2)3)29-45-52-23-22-35(5)53-45)44(68-9)30-47(63)59-25-15-19-42(59)49(69-10)37(7)43(61)28-39(27-38-17-13-12-14-18-38)50(64)55-70(66,67)26-16-24-58-31-40(54-56-58)32-60-36(6)20-21-46(60)62;1-15-33(4)44(51(13)45(58)43(32(2)3)49-46(50(11)12)52-24-26-53(27-25-52)47(59)63-48(8,9)10)41(62-14)30-42(57)54-23-19-22-39(54)35(6)36(7)40(56)29-38(64(60,61)31-34(5)55)28-37-20-17-16-18-21-37;2*1-12-30(4)41(47(10)42(53)40(29(2)3)45-43(46(8)9)48-23-20-44-21-24-48)38(56-11)27-39(52)49-22-16-19-36(49)32(6)33(7)37(51)26-35(57(54,55)28-31(5)50)25-34-17-14-13-15-18-34;;;/h12-14,17-18,20-23,31,33-34,37,39,41-42,44,48-49H,6,11,15-16,19,24-30,32H2,1-5,7-10H3,(H,55,64);16-18,20-21,32-33,35-36,38-39,41,43-44H,15,19,22-31H2,1-14H3,(H,60,61);2*13-15,17-18,29-30,32-33,35-36,38,40-41,44H,12,16,19-28H2,1-11H3,(H,54,55);3*1H4/b;49-46+;2*45-43+;;;/t34-,37-,39+,41-,42-,44+,48-,49+;33-,35+,36+,38+,39-,41+,43-,44-;2*30-,32+,33+,35+,36-,38+,40-,41-;;;/m0000.../s1
InChIKeyKVEGFUHTDIENKM-MVBYRKAVSA-N
MW3587.71 g/mol
LogP22.85
Rot. Bonds87

About (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

(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 (PubChem CID 159250032) has the molecular formula C188H312N27O32P3S and a molecular weight of 3587.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159250032
Molecular FormulaC188H312N27O32P3S
Molecular Weight3587.71 g/mol
Exact Mass3585.26
IUPAC Name(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
SMILESC.C.C.C=C1C=CC(=O)N1Cc1cn(CCCS(=O)(=O)NC(=O)[C@@H](CC(=O)[C@H](C)[C@@H](OC)[C@@H]2CCCN2C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](Cc2nccc(C)n2)C(C)C)Cc2ccccc2)nn1.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)P(=O)(O)CC(C)=O)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](C)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)P(=O)(O)CC(C)=O)OC)N(C)C(=O)[C@@H](/N=C(\N(C)C)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)P(=O)(O)CC(C)=O)OC)N(C)C(=O)[C@@H](/N=C(\N(C)C)N1CCNCC1)C(C)C
InChIInChI=1S/C51H73N9O9S.C48H81N6O9P.2C43H73N6O7P.3CH4/c1-11-34(4)48(57(8)51(65)41(33(2)3)29-45-52-23-22-35(5)53-45)44(68-9)30-47(63)59-25-15-19-42(59)49(69-10)37(7)43(61)28-39(27-38-17-13-12-14-18-38)50(64)55-70(66,67)26-16-24-58-31-40(54-56-58)32-60-36(6)20-21-46(60)62;1-15-33(4)44(51(13)45(58)43(32(2)3)49-46(50(11)12)52-24-26-53(27-25-52)47(59)63-48(8,9)10)41(62-14)30-42(57)54-23-19-22-39(54)35(6)36(7)40(56)29-38(64(60,61)31-34(5)55)28-37-20-17-16-18-21-37;2*1-12-30(4)41(47(10)42(53)40(29(2)3)45-43(46(8)9)48-23-20-44-21-24-48)38(56-11)27-39(52)49-22-16-19-36(49)32(6)33(7)37(51)26-35(57(54,55)28-31(5)50)25-34-17-14-13-15-18-34;;;/h12-14,17-18,20-23,31,33-34,37,39,41-42,44,48-49H,6,11,15-16,19,24-30,32H2,1-5,7-10H3,(H,55,64);16-18,20-21,32-33,35-36,38-39,41,43-44H,15,19,22-31H2,1-14H3,(H,60,61);2*13-15,17-18,29-30,32-33,35-36,38,40-41,44H,12,16,19-28H2,1-11H3,(H,54,55);3*1H4/b;49-46+;2*45-43+;;;/t34-,37-,39+,41-,42-,44+,48-,49+;33-,35+,36+,38+,39-,41+,43-,44-;2*30-,32+,33+,35+,36-,38+,40-,41-;;;/m0000.../s1
InChIKeyKVEGFUHTDIENKM-MVBYRKAVSA-N
XLogP22.85
TPSA690.18 Ų
H-Bond Donors6
H-Bond Acceptors39
Rotatable Bonds87
Heavy Atoms251
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003587.71
LogP ≤ 522.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1039

Analyze (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 with MolForge

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Related Compounds

(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-7-(butylsulfonylamino)-3-methyl-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-N',N',2-tri(propan-2-yl)butanediamide;(2R,5R,6R)-2-benzyl-N-butylsulfonyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-morpholin-4-yl-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-3-methyl-7-[3-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonylamino]-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-N',N',2-tri(propan-2-yl)butanediamide;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[dimethylamino-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]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;[(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
CID 160653508
(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
CID 159250033
(2R,5R,6R)-2-benzyl-N-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-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-4-oxohexanamide
CID 157212891
(2R,5R,6R)-2-benzyl-N-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-morpholin-4-yl-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanamide
CID 159147983
(2S)-2-[bis(dimethylamino)methylideneamino]-N-[(3R,5S)-1-[2-[(1R,2R)-3-[[(2S)-1-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 134576765
[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
2-[[(1R)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]acetic acid
CID 118577510
2-[[(1R)-1-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]acetic acid
CID 118577512
tert-butyl 4-[N'-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate
CID 118577651
(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
(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
(2S)-2-[[[4-[6-[3-(2-acetamidoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl]piperazin-1-yl]-(dimethylamino)methylidene]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3,6-dioxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 157353234

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C.C.C.C=C1C=CC(=O)N1Cc1cn(CCCS(=O)(=O)NC(=O)[C@@H](CC(=O)[C@H](C)[C@@H](OC)[C@@H]2CCCN2C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](Cc2nccc(C)n2)C(C)C)Cc2ccccc2)nn1.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)P(=O)(O)CC(C)=O)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](C)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)P(=O)(O)CC(C)=O)OC)N(C)C(=O)[C@@H](/N=C(\N(C)C)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)P(=O)(O)CC(C)=O)OC)N(C)C(=O)[C@@H](/N=C(\N(C)C)N1CCNCC1)C(C)C.
What is the InChIKey of (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?
The InChIKey is KVEGFUHTDIENKM-MVBYRKAVSA-N. The full InChI is InChI=1S/C51H73N9O9S.C48H81N6O9P.2C43H73N6O7P.3CH4/c1-11-34(4)48(57(8)51(65)41(33(2)3)29-45-52-23-22-35(5)53-45)44(68-9)30-47(63)59-25-15-19-42(59)49(69-10)37(7)43(61)28-39(27-38-17-13-12-14-18-38)50(64)55-70(66,67)26-16-24-58-31-40(54-56-58)32-60-36(6)20-21-46(60)62;1-15-33(4)44(51(13)45(58)43(32(2)3)49-46(50(11)12)52-24-26-53(27-25-52)47(59)63-48(8,9)10)41(62-14)30-42(57)54-23-19-22-39(54)35(6)36(7)40(56)29-38(64(60,61)31-34(5)55)28-37-20-17-16-18-21-37;2*1-12-30(4)41(47(10)42(53)40(29(2)3)45-43(46(8)9)48-23-20-44-21-24-48)38(56-11)27-39(52)49-22-16-19-36(49)32(6)33(7)37(51)26-35(57(54,55)28-31(5)50)25-34-17-14-13-15-18-34;;;/h12-14,17-18,20-23,31,33-34,37,39,41-42,44,48-49H,6,11,15-16,19,24-30,32H2,1-5,7-10H3,(H,55,64);16-18,20-21,32-33,35-36,38-39,41,43-44H,15,19,22-31H2,1-14H3,(H,60,61);2*13-15,17-18,29-30,32-33,35-36,38,40-41,44H,12,16,19-28H2,1-11H3,(H,54,55);3*1H4/b;49-46+;2*45-43+;;;/t34-,37-,39+,41-,42-,44+,48-,49+;33-,35+,36+,38+,39-,41+,43-,44-;2*30-,32+,33+,35+,36-,38+,40-,41-;;;/m0000.../s1.
What are the key properties of (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?
(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 has a molecular weight of 3587.71 g/mol, XLogP of 22.85, 87 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159250032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).