3-aminopropyl [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] hydrogen phosphate;[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] propyl hydrogen phosphate;[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate;butyl [(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] hydrogen phosphate;[(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate

C194H322N37O68P5S5 — CID 159046025

IUPAC3-aminopropyl [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] hydrogen phosphate;[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] propyl hydrogen phosphate;[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate;butyl [(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] hydrogen phosphate;[(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCOCCOCCNC(=O)[C@@H](N)CS)C(=O)C[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)C[C@H](C(N)=O)[C@@H](C)OP(=O)(O)OCCCN.CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCOCCOCCNC(=O)[C@@H](N)CS)C(=O)C[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)C[C@H](C(N)=O)[C@@H](C)OP(=O)(O)OCCc1cccs1.CCCCOP(=O)(O)O[C@H](C)[C@H](CC(=O)[C@H](CO)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CCOCCOC)Cc1cnc[nH]1)C(N)=O.CCCOP(=O)(O)O[C@H](C)[C@H](CC(=O)[C@H](CO)NC(=O)C(CC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CCOCCOCCNC(=O)[C@@H](N)CS)Cc1cnc[nH]1)C(N)=O.COCCOCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)C[C@H](C(N)=O)[C@@H](C)OP(=O)(O)OCCc1cccs1
InChIInChI=1S/C42H67N8O14PS2.C39H68N9O14PS.C39H67N8O14PS.C38H59N6O13PS.C36H61N6O13P/c1-26(2)18-33(48-42(58)35-7-4-11-50(35)38(54)9-12-61-15-16-62-14-10-46-41(57)32(43)24-66)36(52)20-28(19-29-22-45-25-47-29)40(56)49-34(23-51)37(53)21-31(39(44)55)27(3)64-65(59,60)63-13-8-30-6-5-17-67-30;1-24(2)16-30(46-39(56)32-6-4-10-48(32)35(52)7-12-59-14-15-60-13-9-44-38(55)29(41)22-64)33(50)18-26(17-27-20-43-23-45-27)37(54)47-31(21-49)34(51)19-28(36(42)53)25(3)62-63(57,58)61-11-5-8-40;1-5-11-60-62(56,57)61-25(4)28(36(41)52)19-34(50)31(21-48)46-37(53)26(17-27-20-42-23-44-27)18-33(49)30(16-24(2)3)45-39(55)32-7-6-10-47(32)35(51)8-12-58-14-15-59-13-9-43-38(54)29(40)22-63;1-24(2)17-30(42-38(51)32-8-5-11-44(32)35(48)10-12-55-15-14-54-4)33(46)19-26(18-27-21-40-23-41-27)37(50)43-31(22-45)34(47)20-29(36(39)49)25(3)57-58(52,53)56-13-9-28-7-6-16-59-28;1-6-7-12-54-56(50,51)55-24(4)27(34(37)47)19-32(45)29(21-43)41-35(48)25(17-26-20-38-22-39-26)18-31(44)28(16-23(2)3)40-36(49)30-9-8-11-42(30)33(46)10-13-53-15-14-52-5/h5-6,17,22,25-28,31-35,51,66H,4,7-16,18-21,23-24,43H2,1-3H3,(H2,44,55)(H,45,47)(H,46,57)(H,48,58)(H,49,56)(H,59,60);20,23-26,28-32,49,64H,4-19,21-22,40-41H2,1-3H3,(H2,42,53)(H,43,45)(H,44,55)(H,46,56)(H,47,54)(H,57,58);20,23-26,28-32,48,63H,5-19,21-22,40H2,1-4H3,(H2,41,52)(H,42,44)(H,43,54)(H,45,55)(H,46,53)(H,56,57);6-7,16,21,23-26,29-32,45H,5,8-15,17-20,22H2,1-4H3,(H2,39,49)(H,40,41)(H,42,51)(H,43,50)(H,52,53);20,22-25,27-30,43H,6-19,21H2,1-5H3,(H2,37,47)(H,38,39)(H,40,49)(H,41,48)(H,50,51)/t27-,28-,31+,32+,33+,34+,35+;25-,26-,28+,29+,30+,31+,32+;25-,26?,28+,29+,30+,31+,32+;25-,26-,29+,30+,31+,32+;24-,25-,27+,28+,29+,30+/m11111/s1
InChIKeyJWQXHAZITVIYLV-WQJLNTBMSA-N
MW4576.11 g/mol
LogP0.21
Rot. Bonds159

About 3-aminopropyl [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] hydrogen phosphate;[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] propyl hydrogen phosphate;[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate;butyl [(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] hydrogen phosphate;[(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate

3-aminopropyl [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] hydrogen phosphate;[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] propyl hydrogen phosphate;[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate;butyl [(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] hydrogen phosphate;[(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate (PubChem CID 159046025) has the molecular formula C194H322N37O68P5S5 and a molecular weight of 4576.11 g/mol. Its IUPAC name is 3-aminopropyl [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] hydrogen phosphate;[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] propyl hydrogen phosphate;[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate;butyl [(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] hydrogen phosphate;[(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate.

Molecular Properties

Compound Name3-aminopropyl [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] hydrogen phosphate;[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] propyl hydrogen phosphate;[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate;butyl [(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] hydrogen phosphate;[(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate
PubChem CID159046025
Molecular FormulaC194H322N37O68P5S5
Molecular Weight4576.11 g/mol
Exact Mass4573.02
IUPAC Name3-aminopropyl [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] hydrogen phosphate;[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] propyl hydrogen phosphate;[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate;butyl [(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] hydrogen phosphate;[(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCOCCOCCNC(=O)[C@@H](N)CS)C(=O)C[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)C[C@H](C(N)=O)[C@@H](C)OP(=O)(O)OCCCN.CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCOCCOCCNC(=O)[C@@H](N)CS)C(=O)C[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)C[C@H](C(N)=O)[C@@H](C)OP(=O)(O)OCCc1cccs1.CCCCOP(=O)(O)O[C@H](C)[C@H](CC(=O)[C@H](CO)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CCOCCOC)Cc1cnc[nH]1)C(N)=O.CCCOP(=O)(O)O[C@H](C)[C@H](CC(=O)[C@H](CO)NC(=O)C(CC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CCOCCOCCNC(=O)[C@@H](N)CS)Cc1cnc[nH]1)C(N)=O.COCCOCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)C[C@H](C(N)=O)[C@@H](C)OP(=O)(O)OCCc1cccs1
InChIInChI=1S/C42H67N8O14PS2.C39H68N9O14PS.C39H67N8O14PS.C38H59N6O13PS.C36H61N6O13P/c1-26(2)18-33(48-42(58)35-7-4-11-50(35)38(54)9-12-61-15-16-62-14-10-46-41(57)32(43)24-66)36(52)20-28(19-29-22-45-25-47-29)40(56)49-34(23-51)37(53)21-31(39(44)55)27(3)64-65(59,60)63-13-8-30-6-5-17-67-30;1-24(2)16-30(46-39(56)32-6-4-10-48(32)35(52)7-12-59-14-15-60-13-9-44-38(55)29(41)22-64)33(50)18-26(17-27-20-43-23-45-27)37(54)47-31(21-49)34(51)19-28(36(42)53)25(3)62-63(57,58)61-11-5-8-40;1-5-11-60-62(56,57)61-25(4)28(36(41)52)19-34(50)31(21-48)46-37(53)26(17-27-20-42-23-44-27)18-33(49)30(16-24(2)3)45-39(55)32-7-6-10-47(32)35(51)8-12-58-14-15-59-13-9-43-38(54)29(40)22-63;1-24(2)17-30(42-38(51)32-8-5-11-44(32)35(48)10-12-55-15-14-54-4)33(46)19-26(18-27-21-40-23-41-27)37(50)43-31(22-45)34(47)20-29(36(39)49)25(3)57-58(52,53)56-13-9-28-7-6-16-59-28;1-6-7-12-54-56(50,51)55-24(4)27(34(37)47)19-32(45)29(21-43)41-35(48)25(17-26-20-38-22-39-26)18-31(44)28(16-23(2)3)40-36(49)30-9-8-11-42(30)33(46)10-13-53-15-14-52-5/h5-6,17,22,25-28,31-35,51,66H,4,7-16,18-21,23-24,43H2,1-3H3,(H2,44,55)(H,45,47)(H,46,57)(H,48,58)(H,49,56)(H,59,60);20,23-26,28-32,49,64H,4-19,21-22,40-41H2,1-3H3,(H2,42,53)(H,43,45)(H,44,55)(H,46,56)(H,47,54)(H,57,58);20,23-26,28-32,48,63H,5-19,21-22,40H2,1-4H3,(H2,41,52)(H,42,44)(H,43,54)(H,45,55)(H,46,53)(H,56,57);6-7,16,21,23-26,29-32,45H,5,8-15,17-20,22H2,1-4H3,(H2,39,49)(H,40,41)(H,42,51)(H,43,50)(H,52,53);20,22-25,27-30,43H,6-19,21H2,1-5H3,(H2,37,47)(H,38,39)(H,40,49)(H,41,48)(H,50,51)/t27-,28-,31+,32+,33+,34+,35+;25-,26-,28+,29+,30+,31+,32+;25-,26?,28+,29+,30+,31+,32+;25-,26-,29+,30+,31+,32+;24-,25-,27+,28+,29+,30+/m11111/s1
InChIKeyJWQXHAZITVIYLV-WQJLNTBMSA-N
XLogP0.21
TPSA1585.73 Ų
H-Bond Donors40
H-Bond Acceptors77
Rotatable Bonds159
Heavy Atoms309
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004576.11
LogP ≤ 50.21
H-Bond Donors ≤ 540
H-Bond Acceptors ≤ 1077

Analyze 3-aminopropyl [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] hydrogen phosphate;[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] propyl hydrogen phosphate;[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate;butyl [(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] hydrogen phosphate;[(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate with MolForge

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Related Compounds

[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate
CID 159046029
3-aminopropyl [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] hydrogen phosphate
CID 159046028
butyl [(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] hydrogen phosphate
CID 159046026
[(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] methyl hydrogen phosphate
CID 160854065
3-[[(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl]oxy-hydroxyphosphoryl]oxypropanoic acid
CID 90167037
[3-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate
CID 75311796
[4-amino-3-[[3-hydroxy-2-[[3-(1H-imidazol-5-yl)-2-[[4-methyl-2-[[1-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate
CID 123920849
[(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-2-methyl-5-oxoheptyl]phosphonic acid;[(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxo-2-[[3-(8-phenyloctyl)imidazol-4-yl]methyl]octanoyl]amino]-2-methyl-5-oxoheptyl]phosphonic acid;[(2R,3S,6S)-3-carbamoyl-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-2-methyl-5-oxoheptyl]phosphonic acid;[(2R,3S,6S)-3-carbamoyl-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxo-2-[[3-(8-phenyloctyl)imidazol-4-yl]methyl]octanoyl]amino]-2-methyl-5-oxoheptyl]phosphonic acid
CID 160571940
[(2R,3S,6S)-3-carbamoyl-6-[[(2R,5S)-2-[(3-ethylimidazol-4-yl)methyl]-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-7-hydroxy-5-oxoheptan-2-yl] dihydrogen phosphate
CID 158717558
[(2R,3S,6S)-6-[[(2R,5S)-5-[(1-acetylpyrrolidine-2-carbonyl)amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-5-oxoheptan-2-yl] 1-phenyloctyl hydrogen phosphate
CID 160705362
(2S)-1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-N-[(4S,7R)-8-[[(2S,5S,6R)-5-carbamoyl-7-[dihydroxy(phosphanylidene)-λ5-phosphanyl]-6-methyl-3-oxoheptan-2-yl]amino]-2-methyl-5,8-dioxo-7-[[3-(8-phenyloctyl)imidazol-4-yl]methyl]octan-4-yl]pyrrolidine-2-carboxamide
CID 161305678
[(4S,7R)-8-[[(2S,5S,6R)-5-carbamoyl-1-hydroxy-6-[hydroxy(8-phenyloctoxy)phosphoryl]oxy-3-oxoheptan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]azanium
CID 160892503

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] hydrogen phosphate;[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] propyl hydrogen phosphate;[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate;butyl [(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] hydrogen phosphate;[(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate?
The IUPAC name of 3-aminopropyl [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] hydrogen phosphate;[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] propyl hydrogen phosphate;[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate;butyl [(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] hydrogen phosphate;[(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate (CID 159046025) is 3-aminopropyl [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] hydrogen phosphate;[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] propyl hydrogen phosphate;[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate;butyl [(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] hydrogen phosphate;[(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate.
What is the SMILES notation for 3-aminopropyl [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] hydrogen phosphate;[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] propyl hydrogen phosphate;[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate;butyl [(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] hydrogen phosphate;[(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate?
The canonical SMILES for 3-aminopropyl [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] hydrogen phosphate;[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] propyl hydrogen phosphate;[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate;butyl [(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] hydrogen phosphate;[(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCOCCOCCNC(=O)[C@@H](N)CS)C(=O)C[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)C[C@H](C(N)=O)[C@@H](C)OP(=O)(O)OCCCN.CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCOCCOCCNC(=O)[C@@H](N)CS)C(=O)C[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)C[C@H](C(N)=O)[C@@H](C)OP(=O)(O)OCCc1cccs1.CCCCOP(=O)(O)O[C@H](C)[C@H](CC(=O)[C@H](CO)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CCOCCOC)Cc1cnc[nH]1)C(N)=O.CCCOP(=O)(O)O[C@H](C)[C@H](CC(=O)[C@H](CO)NC(=O)C(CC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CCOCCOCCNC(=O)[C@@H](N)CS)Cc1cnc[nH]1)C(N)=O.COCCOCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)C[C@H](C(N)=O)[C@@H](C)OP(=O)(O)OCCc1cccs1.
What is the InChIKey of 3-aminopropyl [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] hydrogen phosphate;[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] propyl hydrogen phosphate;[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate;butyl [(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] hydrogen phosphate;[(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate?
The InChIKey is JWQXHAZITVIYLV-WQJLNTBMSA-N. The full InChI is InChI=1S/C42H67N8O14PS2.C39H68N9O14PS.C39H67N8O14PS.C38H59N6O13PS.C36H61N6O13P/c1-26(2)18-33(48-42(58)35-7-4-11-50(35)38(54)9-12-61-15-16-62-14-10-46-41(57)32(43)24-66)36(52)20-28(19-29-22-45-25-47-29)40(56)49-34(23-51)37(53)21-31(39(44)55)27(3)64-65(59,60)63-13-8-30-6-5-17-67-30;1-24(2)16-30(46-39(56)32-6-4-10-48(32)35(52)7-12-59-14-15-60-13-9-44-38(55)29(41)22-64)33(50)18-26(17-27-20-43-23-45-27)37(54)47-31(21-49)34(51)19-28(36(42)53)25(3)62-63(57,58)61-11-5-8-40;1-5-11-60-62(56,57)61-25(4)28(36(41)52)19-34(50)31(21-48)46-37(53)26(17-27-20-42-23-44-27)18-33(49)30(16-24(2)3)45-39(55)32-7-6-10-47(32)35(51)8-12-58-14-15-59-13-9-43-38(54)29(40)22-63;1-24(2)17-30(42-38(51)32-8-5-11-44(32)35(48)10-12-55-15-14-54-4)33(46)19-26(18-27-21-40-23-41-27)37(50)43-31(22-45)34(47)20-29(36(39)49)25(3)57-58(52,53)56-13-9-28-7-6-16-59-28;1-6-7-12-54-56(50,51)55-24(4)27(34(37)47)19-32(45)29(21-43)41-35(48)25(17-26-20-38-22-39-26)18-31(44)28(16-23(2)3)40-36(49)30-9-8-11-42(30)33(46)10-13-53-15-14-52-5/h5-6,17,22,25-28,31-35,51,66H,4,7-16,18-21,23-24,43H2,1-3H3,(H2,44,55)(H,45,47)(H,46,57)(H,48,58)(H,49,56)(H,59,60);20,23-26,28-32,49,64H,4-19,21-22,40-41H2,1-3H3,(H2,42,53)(H,43,45)(H,44,55)(H,46,56)(H,47,54)(H,57,58);20,23-26,28-32,48,63H,5-19,21-22,40H2,1-4H3,(H2,41,52)(H,42,44)(H,43,54)(H,45,55)(H,46,53)(H,56,57);6-7,16,21,23-26,29-32,45H,5,8-15,17-20,22H2,1-4H3,(H2,39,49)(H,40,41)(H,42,51)(H,43,50)(H,52,53);20,22-25,27-30,43H,6-19,21H2,1-5H3,(H2,37,47)(H,38,39)(H,40,49)(H,41,48)(H,50,51)/t27-,28-,31+,32+,33+,34+,35+;25-,26-,28+,29+,30+,31+,32+;25-,26?,28+,29+,30+,31+,32+;25-,26-,29+,30+,31+,32+;24-,25-,27+,28+,29+,30+/m11111/s1.
What are the key properties of 3-aminopropyl [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] hydrogen phosphate;[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] propyl hydrogen phosphate;[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate;butyl [(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] hydrogen phosphate;[(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate?
3-aminopropyl [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] hydrogen phosphate;[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] propyl hydrogen phosphate;[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate;butyl [(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] hydrogen phosphate;[(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate has a molecular weight of 4576.11 g/mol, XLogP of 0.21, 159 rotatable bonds, 40 hydrogen bond donors, and 77 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] hydrogen phosphate;[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] propyl hydrogen phosphate;[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate;butyl [(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] hydrogen phosphate;[(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate is sourced from PubChem (CID 159046025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).