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

C71H128N11O20P — CID 172956044

IUPAC2-[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
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCC(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)CC(CCCN/C(N)=N\[N+](=O)[O-])C(=O)O)C(C)O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C71H128N11O20P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-42-64(88)99-52-56(102-65(89)43-29-27-25-23-21-19-17-15-13-11-9-7-5-2)53-101-103(97,98)100-49-46-74-61(85)40-32-41-62(86)76-51-63(87)78-66(54(3)83)67(90)77-57(37-30-31-44-72)68(91)81-48-35-39-59(81)69(92)80-47-34-38-58(80)60(84)50-55(70(93)94)36-33-45-75-71(73)79-82(95)96/h54-59,66,83H,4-53,72H2,1-3H3,(H,74,85)(H,76,86)(H,77,90)(H,78,87)(H,93,94)(H,97,98)(H3,73,75,79)
InChIKeyAREAGSCJEOSDPI-UHFFFAOYSA-N
MW1486.84 g/mol
LogP7.94
Rot. Bonds63

About 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

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 (PubChem CID 172956044) has the molecular formula C71H128N11O20P and a molecular weight of 1486.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID172956044
Molecular FormulaC71H128N11O20P
Molecular Weight1486.84 g/mol
Exact Mass1485.91
IUPAC Name2-[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
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCC(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)CC(CCCN/C(N)=N\[N+](=O)[O-])C(=O)O)C(C)O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C71H128N11O20P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-42-64(88)99-52-56(102-65(89)43-29-27-25-23-21-19-17-15-13-11-9-7-5-2)53-101-103(97,98)100-49-46-74-61(85)40-32-41-62(86)76-51-63(87)78-66(54(3)83)67(90)77-57(37-30-31-44-72)68(91)81-48-35-39-59(81)69(92)80-47-34-38-58(80)60(84)50-55(70(93)94)36-33-45-75-71(73)79-82(95)96/h54-59,66,83H,4-53,72H2,1-3H3,(H,74,85)(H,76,86)(H,77,90)(H,78,87)(H,93,94)(H,97,98)(H3,73,75,79)
InChIKeyAREAGSCJEOSDPI-UHFFFAOYSA-N
XLogP7.94
TPSA459.55 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds63
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001486.84
LogP ≤ 57.94
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
(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-methylbutanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate
CID 137158807
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
2-amino-3-methyl-N-[1-[2-[2-[3-methyl-6-[[(Z)-N'-nitrocarbamimidoyl]amino]hexanoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxoheptan-2-yl]butanamide
CID 172951782
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
[3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 14299940
[3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate
CID 75250395
6-aminohexyl methyl hydrogen phosphate;6-(hexadecanoylamino)hexyl methyl hydrogen phosphate;[2-hexadecanoyloxy-3-[hydroxy-[2-[[5-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-5-oxopentanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate;methane
CID 160871759
6-aminohexyl methyl hydrogen phosphate;6-(hexadecanoylamino)hexyl methyl hydrogen phosphate;[2-hexadecanoyloxy-3-[hydroxy-[2-[[5-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-5-oxopentanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate;methane;phosphane
CID 157444634
[(2R)-2-dodecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] dodecanoate
CID 101034815
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCC(=O)NCC(=O)NC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)CC(CCCN/C(N)=N\[N+](=O)[O-])C(=O)O)C(C)O)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 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?
The InChIKey is AREAGSCJEOSDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H128N11O20P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-42-64(88)99-52-56(102-65(89)43-29-27-25-23-21-19-17-15-13-11-9-7-5-2)53-101-103(97,98)100-49-46-74-61(85)40-32-41-62(86)76-51-63(87)78-66(54(3)83)67(90)77-57(37-30-31-44-72)68(91)81-48-35-39-59(81)69(92)80-47-34-38-58(80)60(84)50-55(70(93)94)36-33-45-75-71(73)79-82(95)96/h54-59,66,83H,4-53,72H2,1-3H3,(H,74,85)(H,76,86)(H,77,90)(H,78,87)(H,93,94)(H,97,98)(H3,73,75,79).
What are the key properties of 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?
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 has a molecular weight of 1486.84 g/mol, XLogP of 7.94, 63 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172956044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).