2-[[1-[1-[6-amino-2-[[2-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoic acid;[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;5-[[2-[[3-benzoyloxy-1-[[1-[2-[2-[[5-[[(Z)-N'-nitrocarbamimidoyl]amino]-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;[3-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-4-[[1-[2-[2-[[5-[[(Z)-N'-nitrocarbamimidoyl]amino]-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]amino]-4-oxobutan-2-yl] benzoate

C240H405N34O63P3 — CID 172945075

IUPAC2-[[1-[1-[6-amino-2-[[2-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoic acid;[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;5-[[2-[[3-benzoyloxy-1-[[1-[2-[2-[[5-[[(Z)-N'-nitrocarbamimidoyl]amino]-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;[3-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-4-[[1-[2-[2-[[5-[[(Z)-N'-nitrocarbamimidoyl]amino]-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]amino]-4-oxobutan-2-yl] benzoate
SMILESCCCCCC(NC(=O)C(NC(=O)CNC(=O)CCCC(=O)O)C(C)OC(=O)c1ccccc1)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCN/C(N)=N\[N+](=O)[O-])C(=O)OCc1ccccc1.CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCC(=O)NCC(=O)NC(C(=O)NC(CCCCC)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCN/C(N)=N\[N+](=O)[O-])C(=O)OCc1ccccc1)C(C)OC(=O)c1ccccc1)OC(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCC(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCN/C(N)=N\[N+](=O)[O-])C(=O)O)C(C)O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C85H138N11O21P.C70H127N12O20P.C48H66N10O14.C37H74NO8P/c1-5-8-11-13-15-17-19-21-23-25-27-29-38-54-76(100)112-63-68(117-77(101)55-39-30-28-26-24-22-20-18-16-14-12-9-6-2)64-115-118(110,111)114-60-57-87-73(97)52-40-53-74(98)89-61-75(99)92-78(65(4)116-83(106)67-46-36-32-37-47-67)80(103)90-69(48-33-10-7-3)81(104)95-59-43-51-72(95)82(105)94-58-42-50-71(94)79(102)91-70(49-41-56-88-85(86)93-96(108)109)84(107)113-62-66-44-34-31-35-45-66;1-4-6-8-10-12-14-16-18-20-22-24-26-28-42-62(87)99-51-54(102-63(88)43-29-27-25-23-21-19-17-15-13-11-9-7-5-2)52-101-103(97,98)100-49-46-73-59(84)40-32-41-60(85)75-50-61(86)78-64(53(3)83)66(90)76-55(36-30-31-44-71)67(91)81-48-35-39-58(81)68(92)80-47-34-38-57(80)65(89)77-56(69(93)94)37-33-45-74-70(72)79-82(95)96;1-3-4-7-20-34(52-43(64)41(31(2)72-46(67)33-18-10-6-11-19-33)54-39(60)29-51-38(59)24-12-25-40(61)62)44(65)57-28-15-23-37(57)45(66)56-27-14-22-36(56)42(63)53-35(21-13-26-50-48(49)55-58(69)70)47(68)71-30-32-16-8-5-9-17-32;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34-37,44-47,65,68-72,78H,5-30,33,38-43,48-64H2,1-4H3,(H,87,97)(H,89,98)(H,90,103)(H,91,102)(H,92,99)(H,110,111)(H3,86,88,93);53-58,64,83H,4-52,71H2,1-3H3,(H,73,84)(H,75,85)(H,76,90)(H,77,89)(H,78,86)(H,93,94)(H,97,98)(H3,72,74,79);5-6,8-11,16-19,31,34-37,41H,3-4,7,12-15,20-30H2,1-2H3,(H,51,59)(H,52,64)(H,53,63)(H,54,60)(H,61,62)(H3,49,50,55);35H,3-34,38H2,1-2H3,(H,41,42)
InChIKeyGWBUHNAHRHXLJG-UHFFFAOYSA-N
MW4867.98 g/mol
LogP30.41
Rot. Bonds193

About 2-[[1-[1-[6-amino-2-[[2-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoic acid;[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;5-[[2-[[3-benzoyloxy-1-[[1-[2-[2-[[5-[[(Z)-N'-nitrocarbamimidoyl]amino]-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;[3-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-4-[[1-[2-[2-[[5-[[(Z)-N'-nitrocarbamimidoyl]amino]-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]amino]-4-oxobutan-2-yl] benzoate

2-[[1-[1-[6-amino-2-[[2-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoic acid;[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;5-[[2-[[3-benzoyloxy-1-[[1-[2-[2-[[5-[[(Z)-N'-nitrocarbamimidoyl]amino]-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;[3-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-4-[[1-[2-[2-[[5-[[(Z)-N'-nitrocarbamimidoyl]amino]-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]amino]-4-oxobutan-2-yl] benzoate (PubChem CID 172945075) has the molecular formula C240H405N34O63P3 and a molecular weight of 4867.98 g/mol. Its IUPAC name is 2-[[1-[1-[6-amino-2-[[2-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoic acid;[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;5-[[2-[[3-benzoyloxy-1-[[1-[2-[2-[[5-[[(Z)-N'-nitrocarbamimidoyl]amino]-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;[3-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-4-[[1-[2-[2-[[5-[[(Z)-N'-nitrocarbamimidoyl]amino]-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]amino]-4-oxobutan-2-yl] benzoate.

Molecular Properties

Compound Name2-[[1-[1-[6-amino-2-[[2-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoic acid;[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;5-[[2-[[3-benzoyloxy-1-[[1-[2-[2-[[5-[[(Z)-N'-nitrocarbamimidoyl]amino]-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;[3-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-4-[[1-[2-[2-[[5-[[(Z)-N'-nitrocarbamimidoyl]amino]-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]amino]-4-oxobutan-2-yl] benzoate
PubChem CID172945075
Molecular FormulaC240H405N34O63P3
Molecular Weight4867.98 g/mol
Exact Mass4864.87
IUPAC Name2-[[1-[1-[6-amino-2-[[2-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoic acid;[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;5-[[2-[[3-benzoyloxy-1-[[1-[2-[2-[[5-[[(Z)-N'-nitrocarbamimidoyl]amino]-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;[3-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-4-[[1-[2-[2-[[5-[[(Z)-N'-nitrocarbamimidoyl]amino]-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]amino]-4-oxobutan-2-yl] benzoate
SMILESCCCCCC(NC(=O)C(NC(=O)CNC(=O)CCCC(=O)O)C(C)OC(=O)c1ccccc1)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCN/C(N)=N\[N+](=O)[O-])C(=O)OCc1ccccc1.CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCC(=O)NCC(=O)NC(C(=O)NC(CCCCC)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCN/C(N)=N\[N+](=O)[O-])C(=O)OCc1ccccc1)C(C)OC(=O)c1ccccc1)OC(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCC(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCN/C(N)=N\[N+](=O)[O-])C(=O)O)C(C)O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C85H138N11O21P.C70H127N12O20P.C48H66N10O14.C37H74NO8P/c1-5-8-11-13-15-17-19-21-23-25-27-29-38-54-76(100)112-63-68(117-77(101)55-39-30-28-26-24-22-20-18-16-14-12-9-6-2)64-115-118(110,111)114-60-57-87-73(97)52-40-53-74(98)89-61-75(99)92-78(65(4)116-83(106)67-46-36-32-37-47-67)80(103)90-69(48-33-10-7-3)81(104)95-59-43-51-72(95)82(105)94-58-42-50-71(94)79(102)91-70(49-41-56-88-85(86)93-96(108)109)84(107)113-62-66-44-34-31-35-45-66;1-4-6-8-10-12-14-16-18-20-22-24-26-28-42-62(87)99-51-54(102-63(88)43-29-27-25-23-21-19-17-15-13-11-9-7-5-2)52-101-103(97,98)100-49-46-73-59(84)40-32-41-60(85)75-50-61(86)78-64(53(3)83)66(90)76-55(36-30-31-44-71)67(91)81-48-35-39-58(81)68(92)80-47-34-38-57(80)65(89)77-56(69(93)94)37-33-45-74-70(72)79-82(95)96;1-3-4-7-20-34(52-43(64)41(31(2)72-46(67)33-18-10-6-11-19-33)54-39(60)29-51-38(59)24-12-25-40(61)62)44(65)57-28-15-23-37(57)45(66)56-27-14-22-36(56)42(63)53-35(21-13-26-50-48(49)55-58(69)70)47(68)71-30-32-16-8-5-9-17-32;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34-37,44-47,65,68-72,78H,5-30,33,38-43,48-64H2,1-4H3,(H,87,97)(H,89,98)(H,90,103)(H,91,102)(H,92,99)(H,110,111)(H3,86,88,93);53-58,64,83H,4-52,71H2,1-3H3,(H,73,84)(H,75,85)(H,76,90)(H,77,89)(H,78,86)(H,93,94)(H,97,98)(H3,72,74,79);5-6,8-11,16-19,31,34-37,41H,3-4,7,12-15,20-30H2,1-2H3,(H,51,59)(H,52,64)(H,53,63)(H,54,60)(H,61,62)(H3,49,50,55);35H,3-34,38H2,1-2H3,(H,41,42)
InChIKeyGWBUHNAHRHXLJG-UHFFFAOYSA-N
XLogP30.41
TPSA1387.06 Ų
H-Bond Donors28
H-Bond Acceptors60
Rotatable Bonds193
Heavy Atoms340
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004867.98
LogP ≤ 530.41
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1060

Analyze 2-[[1-[1-[6-amino-2-[[2-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoic acid;[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;5-[[2-[[3-benzoyloxy-1-[[1-[2-[2-[[5-[[(Z)-N'-nitrocarbamimidoyl]amino]-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;[3-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-4-[[1-[2-[2-[[5-[[(Z)-N'-nitrocarbamimidoyl]amino]-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]amino]-4-oxobutan-2-yl] benzoate with MolForge

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Related Compounds

2-[2-[1-[1-[6-amino-2-[[2-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoic acid
CID 172956044
(2R)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[2-[[2-[[2-[[2-[[2-[[1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]methoxy]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid;2-[[1-[1-[6-amino-2-[[2-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 159212689
benzyl 2-[2-[1-[1-[2-[[2-[(2-aminoacetyl)amino]-3-phenylmethoxybutanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate
CID 172944375
benzyl 2-[2-[1-[1-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate
CID 137158807
benzyl 2-[[1-[1-[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate
CID 173477732
benzyl 2-[2-[1-[1-[2-[(2-amino-3-phenylmethoxybutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate
CID 172965607
(2R)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[6-[[(2S)-2-[(6-hydrazinylpyridine-3-carbonyl)amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 59040674
benzyl 2-[2-[1-[1-[2-[(2-amino-3-methylbutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate
CID 172974558
(3S)-4-[(2S)-2-[[5-[[(4R)-4-carbamoyl-8-[[2-[2-[2-[[2-[2-[2-[3-[3-[3-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]sulfonylpropylsulfonyl]propanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxooctyl]amino]-2,5-dioxopentyl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-(1H-indol-3-ylmethyl)butanoyl]amino]-4-oxobutanoic acid
CID 59141386
(4S)-4-amino-5-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 175744322
(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[(E)-1-[4-[(5-bromo-2-hydroxybenzoyl)amino]phenyl]ethylideneamino]oxyacetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-(hexadecanoylamino)-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
CID 171352144
(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[2-[2-[3-[[3-[2-[2-[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[2-[3-[[3-[[2-[[3-[2-[2-[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-[3-[2-[2-[2-[[(2S,3R)-1-[[(2S)-6-amino-1-[(2S)-2-[(2R)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[2-[[7-[[(3E)-3-hydroxyimino-4-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]oxyethylamino]-4-methylpentyl]amino]-7-oxoheptanoyl]amino]acetyl]amino]propanoylamino]acetyl]amino]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoic acid;7-[[(3E)-3-hydroxyimino-4-[2-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]oxyethylamino]-4-methylpentyl]amino]-7-oxoheptanoic acid
CID 172982295

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[1-[6-amino-2-[[2-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoic acid;[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;5-[[2-[[3-benzoyloxy-1-[[1-[2-[2-[[5-[[(Z)-N'-nitrocarbamimidoyl]amino]-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;[3-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-4-[[1-[2-[2-[[5-[[(Z)-N'-nitrocarbamimidoyl]amino]-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]amino]-4-oxobutan-2-yl] benzoate?
The IUPAC name of 2-[[1-[1-[6-amino-2-[[2-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoic acid;[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;5-[[2-[[3-benzoyloxy-1-[[1-[2-[2-[[5-[[(Z)-N'-nitrocarbamimidoyl]amino]-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;[3-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-4-[[1-[2-[2-[[5-[[(Z)-N'-nitrocarbamimidoyl]amino]-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]amino]-4-oxobutan-2-yl] benzoate (CID 172945075) is 2-[[1-[1-[6-amino-2-[[2-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoic acid;[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;5-[[2-[[3-benzoyloxy-1-[[1-[2-[2-[[5-[[(Z)-N'-nitrocarbamimidoyl]amino]-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;[3-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-4-[[1-[2-[2-[[5-[[(Z)-N'-nitrocarbamimidoyl]amino]-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]amino]-4-oxobutan-2-yl] benzoate.
What is the SMILES notation for 2-[[1-[1-[6-amino-2-[[2-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoic acid;[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;5-[[2-[[3-benzoyloxy-1-[[1-[2-[2-[[5-[[(Z)-N'-nitrocarbamimidoyl]amino]-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;[3-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-4-[[1-[2-[2-[[5-[[(Z)-N'-nitrocarbamimidoyl]amino]-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]amino]-4-oxobutan-2-yl] benzoate?
The canonical SMILES for 2-[[1-[1-[6-amino-2-[[2-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoic acid;[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;5-[[2-[[3-benzoyloxy-1-[[1-[2-[2-[[5-[[(Z)-N'-nitrocarbamimidoyl]amino]-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;[3-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-4-[[1-[2-[2-[[5-[[(Z)-N'-nitrocarbamimidoyl]amino]-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]amino]-4-oxobutan-2-yl] benzoate is CCCCCC(NC(=O)C(NC(=O)CNC(=O)CCCC(=O)O)C(C)OC(=O)c1ccccc1)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCN/C(N)=N\[N+](=O)[O-])C(=O)OCc1ccccc1.CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCC(=O)NCC(=O)NC(C(=O)NC(CCCCC)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCN/C(N)=N\[N+](=O)[O-])C(=O)OCc1ccccc1)C(C)OC(=O)c1ccccc1)OC(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCC(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCN/C(N)=N\[N+](=O)[O-])C(=O)O)C(C)O)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 2-[[1-[1-[6-amino-2-[[2-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoic acid;[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;5-[[2-[[3-benzoyloxy-1-[[1-[2-[2-[[5-[[(Z)-N'-nitrocarbamimidoyl]amino]-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;[3-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-4-[[1-[2-[2-[[5-[[(Z)-N'-nitrocarbamimidoyl]amino]-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]amino]-4-oxobutan-2-yl] benzoate?
The InChIKey is GWBUHNAHRHXLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H138N11O21P.C70H127N12O20P.C48H66N10O14.C37H74NO8P/c1-5-8-11-13-15-17-19-21-23-25-27-29-38-54-76(100)112-63-68(117-77(101)55-39-30-28-26-24-22-20-18-16-14-12-9-6-2)64-115-118(110,111)114-60-57-87-73(97)52-40-53-74(98)89-61-75(99)92-78(65(4)116-83(106)67-46-36-32-37-47-67)80(103)90-69(48-33-10-7-3)81(104)95-59-43-51-72(95)82(105)94-58-42-50-71(94)79(102)91-70(49-41-56-88-85(86)93-96(108)109)84(107)113-62-66-44-34-31-35-45-66;1-4-6-8-10-12-14-16-18-20-22-24-26-28-42-62(87)99-51-54(102-63(88)43-29-27-25-23-21-19-17-15-13-11-9-7-5-2)52-101-103(97,98)100-49-46-73-59(84)40-32-41-60(85)75-50-61(86)78-64(53(3)83)66(90)76-55(36-30-31-44-71)67(91)81-48-35-39-58(81)68(92)80-47-34-38-57(80)65(89)77-56(69(93)94)37-33-45-74-70(72)79-82(95)96;1-3-4-7-20-34(52-43(64)41(31(2)72-46(67)33-18-10-6-11-19-33)54-39(60)29-51-38(59)24-12-25-40(61)62)44(65)57-28-15-23-37(57)45(66)56-27-14-22-36(56)42(63)53-35(21-13-26-50-48(49)55-58(69)70)47(68)71-30-32-16-8-5-9-17-32;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34-37,44-47,65,68-72,78H,5-30,33,38-43,48-64H2,1-4H3,(H,87,97)(H,89,98)(H,90,103)(H,91,102)(H,92,99)(H,110,111)(H3,86,88,93);53-58,64,83H,4-52,71H2,1-3H3,(H,73,84)(H,75,85)(H,76,90)(H,77,89)(H,78,86)(H,93,94)(H,97,98)(H3,72,74,79);5-6,8-11,16-19,31,34-37,41H,3-4,7,12-15,20-30H2,1-2H3,(H,51,59)(H,52,64)(H,53,63)(H,54,60)(H,61,62)(H3,49,50,55);35H,3-34,38H2,1-2H3,(H,41,42).
What are the key properties of 2-[[1-[1-[6-amino-2-[[2-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoic acid;[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;5-[[2-[[3-benzoyloxy-1-[[1-[2-[2-[[5-[[(Z)-N'-nitrocarbamimidoyl]amino]-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;[3-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-4-[[1-[2-[2-[[5-[[(Z)-N'-nitrocarbamimidoyl]amino]-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]amino]-4-oxobutan-2-yl] benzoate?
2-[[1-[1-[6-amino-2-[[2-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoic acid;[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;5-[[2-[[3-benzoyloxy-1-[[1-[2-[2-[[5-[[(Z)-N'-nitrocarbamimidoyl]amino]-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;[3-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-4-[[1-[2-[2-[[5-[[(Z)-N'-nitrocarbamimidoyl]amino]-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]amino]-4-oxobutan-2-yl] benzoate has a molecular weight of 4867.98 g/mol, XLogP of 30.41, 193 rotatable bonds, 28 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[1-[6-amino-2-[[2-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoic acid;[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate;5-[[2-[[3-benzoyloxy-1-[[1-[2-[2-[[5-[[(Z)-N'-nitrocarbamimidoyl]amino]-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid;[3-[[2-[[5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoyl]amino]acetyl]amino]-4-[[1-[2-[2-[[5-[[(Z)-N'-nitrocarbamimidoyl]amino]-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]amino]-4-oxobutan-2-yl] benzoate is sourced from PubChem (CID 172945075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).