[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-hydroxy-oxophosphanium;[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (1S,3S,4S)-3-[[(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]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1S,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-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]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1S,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-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]-2-azabicyclo[2.2.1]heptane-3-carboxamide;hydroxy-[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]-oxophosphanium

C255H392N26O47P2+2 — CID 158131835

IUPAC[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-hydroxy-oxophosphanium;[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (1S,3S,4S)-3-[[(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]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1S,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-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]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1S,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-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]-2-azabicyclo[2.2.1]heptane-3-carboxamide;hydroxy-[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]-oxophosphanium
SMILESCC[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)[P+](=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C)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)[P+](=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)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](NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)N1C(=O)CCCCCN1C(=O)C=CC1=O)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](NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)N1C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](NC(=O)CCCCCN2C(=O)C=CC2=O)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](NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)N1CCCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C70H104N10O14.C51H77N5O9.C51H79N5O8.C42H66N3O8P.C41H64N3O8P/c1-12-45(7)62(55(92-10)40-59(85)78-36-20-24-53(78)64(93-11)46(8)54(81)38-44(6)37-47-21-15-13-16-22-47)77(9)68(89)61(43(4)5)76-67(88)63-49-28-31-51(39-49)80(63)70(91)94-41-48-26-29-50(30-27-48)73-65(86)52(23-19-34-72-69(71)90)74-66(87)60(42(2)3)75-56(82)25-17-14-18-35-79-57(83)32-33-58(79)84;1-10-34(5)47(41(64-8)31-45(61)54-27-17-20-39(54)49(65-9)35(6)40(57)29-33(4)28-36-18-13-11-14-19-36)53(7)51(63)46(32(2)3)52-50(62)48-37-22-23-38(30-37)56(48)44(60)21-15-12-16-26-55-42(58)24-25-43(55)59;1-10-35(5)47(42(63-8)32-45(60)55-28-18-21-40(55)49(64-9)36(6)41(57)30-34(4)29-37-19-14-13-15-20-37)53(7)51(62)46(33(2)3)52-50(61)48-38-22-23-39(31-38)54(48)26-16-11-12-17-27-56-43(58)24-25-44(56)59;1-10-27(4)39(44(7)42(49)33(26(2)3)24-36(47)40-30-18-19-31(22-30)43(40)6)37(52-8)25-38(48)45-20-14-17-34(45)41(53-9)28(5)35(46)23-32(54(50)51)21-29-15-12-11-13-16-29;1-9-26(4)39(43(6)41(48)32(25(2)3)23-35(46)38-29-17-18-30(21-29)42-38)36(51-7)24-37(47)44-19-13-16-33(44)40(52-8)27(5)34(45)22-31(53(49)50)20-28-14-11-10-12-15-28/h13,15-16,21-22,26-27,29-30,32-33,42-46,49,51-53,55,60-64H,12,14,17-20,23-25,28,31,34-41H2,1-11H3,(H,73,86)(H,74,87)(H,75,82)(H,76,88)(H3,71,72,90);11,13-14,18-19,24-25,32-35,37-39,41,46-49H,10,12,15-17,20-23,26-31H2,1-9H3,(H,52,62);13-15,19-20,24-25,33-36,38-40,42,46-49H,10-12,16-18,21-23,26-32H2,1-9H3,(H,52,61);11-13,15-16,26-28,30-34,37,39-41H,10,14,17-25H2,1-9H3;10-12,14-15,25-27,29-33,36,38-40,42H,9,13,16-24H2,1-8H3/p+2/t44-,45+,46+,49+,51+,52+,53+,55-,60-,61+,62+,63+,64-;33-,34+,35+,37+,38+,39+,41-,46+,47+,48+,49-;34-,35+,36+,38+,39+,40+,42-,46+,47+,48+,49-;27-,28-,30-,31+,32+,33-,34-,37+,39-,40-,41+;26-,27-,29-,30+,31+,32-,33-,36+,38-,39-,40+/m11100/s1
InChIKeyLWSWJQRYNYFOBD-IQYGFRFOSA-P
MW4636.02 g/mol
LogP30.06
Rot. Bonds130

About [(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-hydroxy-oxophosphanium;[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (1S,3S,4S)-3-[[(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]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1S,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-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]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1S,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-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]-2-azabicyclo[2.2.1]heptane-3-carboxamide;hydroxy-[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]-oxophosphanium

[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-hydroxy-oxophosphanium;[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (1S,3S,4S)-3-[[(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]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1S,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-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]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1S,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-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]-2-azabicyclo[2.2.1]heptane-3-carboxamide;hydroxy-[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]-oxophosphanium (PubChem CID 158131835) has the molecular formula C255H392N26O47P2+2 and a molecular weight of 4636.02 g/mol. Its IUPAC name is [(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-hydroxy-oxophosphanium;[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (1S,3S,4S)-3-[[(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]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1S,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-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]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1S,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-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]-2-azabicyclo[2.2.1]heptane-3-carboxamide;hydroxy-[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]-oxophosphanium.

Molecular Properties

Compound Name[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-hydroxy-oxophosphanium;[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (1S,3S,4S)-3-[[(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]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1S,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-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]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1S,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-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]-2-azabicyclo[2.2.1]heptane-3-carboxamide;hydroxy-[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]-oxophosphanium
PubChem CID158131835
Molecular FormulaC255H392N26O47P2+2
Molecular Weight4636.02 g/mol
Exact Mass4632.85
IUPAC Name[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-hydroxy-oxophosphanium;[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (1S,3S,4S)-3-[[(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]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1S,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-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]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1S,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-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]-2-azabicyclo[2.2.1]heptane-3-carboxamide;hydroxy-[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]-oxophosphanium
SMILESCC[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)[P+](=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C)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)[P+](=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)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](NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)N1C(=O)CCCCCN1C(=O)C=CC1=O)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](NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)N1C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](NC(=O)CCCCCN2C(=O)C=CC2=O)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](NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)N1CCCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C70H104N10O14.C51H77N5O9.C51H79N5O8.C42H66N3O8P.C41H64N3O8P/c1-12-45(7)62(55(92-10)40-59(85)78-36-20-24-53(78)64(93-11)46(8)54(81)38-44(6)37-47-21-15-13-16-22-47)77(9)68(89)61(43(4)5)76-67(88)63-49-28-31-51(39-49)80(63)70(91)94-41-48-26-29-50(30-27-48)73-65(86)52(23-19-34-72-69(71)90)74-66(87)60(42(2)3)75-56(82)25-17-14-18-35-79-57(83)32-33-58(79)84;1-10-34(5)47(41(64-8)31-45(61)54-27-17-20-39(54)49(65-9)35(6)40(57)29-33(4)28-36-18-13-11-14-19-36)53(7)51(63)46(32(2)3)52-50(62)48-37-22-23-38(30-37)56(48)44(60)21-15-12-16-26-55-42(58)24-25-43(55)59;1-10-35(5)47(42(63-8)32-45(60)55-28-18-21-40(55)49(64-9)36(6)41(57)30-34(4)29-37-19-14-13-15-20-37)53(7)51(62)46(33(2)3)52-50(61)48-38-22-23-39(31-38)54(48)26-16-11-12-17-27-56-43(58)24-25-44(56)59;1-10-27(4)39(44(7)42(49)33(26(2)3)24-36(47)40-30-18-19-31(22-30)43(40)6)37(52-8)25-38(48)45-20-14-17-34(45)41(53-9)28(5)35(46)23-32(54(50)51)21-29-15-12-11-13-16-29;1-9-26(4)39(43(6)41(48)32(25(2)3)23-35(46)38-29-17-18-30(21-29)42-38)36(51-7)24-37(47)44-19-13-16-33(44)40(52-8)27(5)34(45)22-31(53(49)50)20-28-14-11-10-12-15-28/h13,15-16,21-22,26-27,29-30,32-33,42-46,49,51-53,55,60-64H,12,14,17-20,23-25,28,31,34-41H2,1-11H3,(H,73,86)(H,74,87)(H,75,82)(H,76,88)(H3,71,72,90);11,13-14,18-19,24-25,32-35,37-39,41,46-49H,10,12,15-17,20-23,26-31H2,1-9H3,(H,52,62);13-15,19-20,24-25,33-36,38-40,42,46-49H,10-12,16-18,21-23,26-32H2,1-9H3,(H,52,61);11-13,15-16,26-28,30-34,37,39-41H,10,14,17-25H2,1-9H3;10-12,14-15,25-27,29-33,36,38-40,42H,9,13,16-24H2,1-8H3/p+2/t44-,45+,46+,49+,51+,52+,53+,55-,60-,61+,62+,63+,64-;33-,34+,35+,37+,38+,39+,41-,46+,47+,48+,49-;34-,35+,36+,38+,39+,40+,42-,46+,47+,48+,49-;27-,28-,30-,31+,32+,33-,34-,37+,39-,40-,41+;26-,27-,29-,30+,31+,32-,33-,36+,38-,39-,40+/m11100/s1
InChIKeyLWSWJQRYNYFOBD-IQYGFRFOSA-P
XLogP30.06
TPSA899.71 Ų
H-Bond Donors11
H-Bond Acceptors48
Rotatable Bonds130
Heavy Atoms330
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004636.02
LogP ≤ 530.06
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1048

Analyze [(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-hydroxy-oxophosphanium;[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (1S,3S,4S)-3-[[(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]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1S,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-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]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1S,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-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]-2-azabicyclo[2.2.1]heptane-3-carboxamide;hydroxy-[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]-oxophosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (1R,3S,4S)-3-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-phosphanyl-3-sulfamoylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118192235
[4-[[5-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[(2-phenyl-1-pyrimidin-2-ylethyl)amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123743693
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl (1R,3S,4S)-3-[(3S)-3-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-hydroxy-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-4-methylpentanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 157190561
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2R)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 165025650
[1-[[3-[(2S)-1-[4-[[2-[[(1R,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-hydroxy-oxophosphanium
CID 139423915
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(tert-butylamino)-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 57388381
(1R,3S,4S)-2-acetyl-N-[1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[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]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 122636893
(1R,3S,4S)-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]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 118175067
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 175629384
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2R)-3-hydroxy-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-hydroxy-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]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 171438111
[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 59165369
[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 155104893

Frequently Asked Questions

What is the IUPAC name of [(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-hydroxy-oxophosphanium;[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (1S,3S,4S)-3-[[(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]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1S,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-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]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1S,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-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]-2-azabicyclo[2.2.1]heptane-3-carboxamide;hydroxy-[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]-oxophosphanium?
The IUPAC name of [(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-hydroxy-oxophosphanium;[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (1S,3S,4S)-3-[[(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]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1S,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-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]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1S,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-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]-2-azabicyclo[2.2.1]heptane-3-carboxamide;hydroxy-[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]-oxophosphanium (CID 158131835) is [(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-hydroxy-oxophosphanium;[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (1S,3S,4S)-3-[[(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]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1S,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-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]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1S,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-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]-2-azabicyclo[2.2.1]heptane-3-carboxamide;hydroxy-[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]-oxophosphanium.
What is the SMILES notation for [(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-hydroxy-oxophosphanium;[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (1S,3S,4S)-3-[[(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]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1S,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-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]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1S,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-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]-2-azabicyclo[2.2.1]heptane-3-carboxamide;hydroxy-[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]-oxophosphanium?
The canonical SMILES for [(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-hydroxy-oxophosphanium;[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (1S,3S,4S)-3-[[(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]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1S,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-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]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1S,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-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]-2-azabicyclo[2.2.1]heptane-3-carboxamide;hydroxy-[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]-oxophosphanium is 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)[P+](=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C)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)[P+](=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)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](NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)N1C(=O)CCCCCN1C(=O)C=CC1=O)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](NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)N1C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](NC(=O)CCCCCN2C(=O)C=CC2=O)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](NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)N1CCCCCCN1C(=O)C=CC1=O)C(C)C.
What is the InChIKey of [(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-hydroxy-oxophosphanium;[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (1S,3S,4S)-3-[[(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]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1S,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-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]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1S,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-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]-2-azabicyclo[2.2.1]heptane-3-carboxamide;hydroxy-[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]-oxophosphanium?
The InChIKey is LWSWJQRYNYFOBD-IQYGFRFOSA-P. The full InChI is InChI=1S/C70H104N10O14.C51H77N5O9.C51H79N5O8.C42H66N3O8P.C41H64N3O8P/c1-12-45(7)62(55(92-10)40-59(85)78-36-20-24-53(78)64(93-11)46(8)54(81)38-44(6)37-47-21-15-13-16-22-47)77(9)68(89)61(43(4)5)76-67(88)63-49-28-31-51(39-49)80(63)70(91)94-41-48-26-29-50(30-27-48)73-65(86)52(23-19-34-72-69(71)90)74-66(87)60(42(2)3)75-56(82)25-17-14-18-35-79-57(83)32-33-58(79)84;1-10-34(5)47(41(64-8)31-45(61)54-27-17-20-39(54)49(65-9)35(6)40(57)29-33(4)28-36-18-13-11-14-19-36)53(7)51(63)46(32(2)3)52-50(62)48-37-22-23-38(30-37)56(48)44(60)21-15-12-16-26-55-42(58)24-25-43(55)59;1-10-35(5)47(42(63-8)32-45(60)55-28-18-21-40(55)49(64-9)36(6)41(57)30-34(4)29-37-19-14-13-15-20-37)53(7)51(62)46(33(2)3)52-50(61)48-38-22-23-39(31-38)54(48)26-16-11-12-17-27-56-43(58)24-25-44(56)59;1-10-27(4)39(44(7)42(49)33(26(2)3)24-36(47)40-30-18-19-31(22-30)43(40)6)37(52-8)25-38(48)45-20-14-17-34(45)41(53-9)28(5)35(46)23-32(54(50)51)21-29-15-12-11-13-16-29;1-9-26(4)39(43(6)41(48)32(25(2)3)23-35(46)38-29-17-18-30(21-29)42-38)36(51-7)24-37(47)44-19-13-16-33(44)40(52-8)27(5)34(45)22-31(53(49)50)20-28-14-11-10-12-15-28/h13,15-16,21-22,26-27,29-30,32-33,42-46,49,51-53,55,60-64H,12,14,17-20,23-25,28,31,34-41H2,1-11H3,(H,73,86)(H,74,87)(H,75,82)(H,76,88)(H3,71,72,90);11,13-14,18-19,24-25,32-35,37-39,41,46-49H,10,12,15-17,20-23,26-31H2,1-9H3,(H,52,62);13-15,19-20,24-25,33-36,38-40,42,46-49H,10-12,16-18,21-23,26-32H2,1-9H3,(H,52,61);11-13,15-16,26-28,30-34,37,39-41H,10,14,17-25H2,1-9H3;10-12,14-15,25-27,29-33,36,38-40,42H,9,13,16-24H2,1-8H3/p+2/t44-,45+,46+,49+,51+,52+,53+,55-,60-,61+,62+,63+,64-;33-,34+,35+,37+,38+,39+,41-,46+,47+,48+,49-;34-,35+,36+,38+,39+,40+,42-,46+,47+,48+,49-;27-,28-,30-,31+,32+,33-,34-,37+,39-,40-,41+;26-,27-,29-,30+,31+,32-,33-,36+,38-,39-,40+/m11100/s1.
What are the key properties of [(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-hydroxy-oxophosphanium;[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (1S,3S,4S)-3-[[(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]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1S,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-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]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1S,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-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]-2-azabicyclo[2.2.1]heptane-3-carboxamide;hydroxy-[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]-oxophosphanium?
[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-hydroxy-oxophosphanium;[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (1S,3S,4S)-3-[[(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]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1S,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-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]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1S,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-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]-2-azabicyclo[2.2.1]heptane-3-carboxamide;hydroxy-[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]-oxophosphanium has a molecular weight of 4636.02 g/mol, XLogP of 30.06, 130 rotatable bonds, 11 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxo-1-phenylhexan-2-yl]-hydroxy-oxophosphanium;[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (1S,3S,4S)-3-[[(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]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(1S,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-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]-2-azabicyclo[2.2.1]heptane-3-carboxamide;(1S,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexyl]-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]-2-azabicyclo[2.2.1]heptane-3-carboxamide;hydroxy-[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]-oxophosphanium is sourced from PubChem (CID 158131835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).