[2-[2-[1-[[3-[[amino-[[amino(dimethylamino)methyl]amino]methyl]amino]-3-oxopropyl]amino]-3,3-dimethyl-4-nonadeca-5,10,13,16-tetraenoyloxy-1-oxobutan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate

C52H69N7O10 — CID 123384560

IUPAC[2-[2-[1-[[3-[[amino-[[amino(dimethylamino)methyl]amino]methyl]amino]-3-oxopropyl]amino]-3,3-dimethyl-4-nonadeca-5,10,13,16-tetraenoyloxy-1-oxobutan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate
SMILESCCC=CCC=CCC=CCCCC=CCCCC(=O)OCC(C)(C)C(OC(=O)c1ccccc1OC(=O)c1ccccc1OC(=O)c1cccnc1)C(=O)NCCC(=O)NC(N)NC(N)N(C)C
InChIInChI=1S/C52H69N7O10/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32-44(61)66-37-52(2,3)45(46(62)56-35-33-43(60)57-50(53)58-51(54)59(4)5)69-49(65)40-29-23-25-31-42(40)68-48(64)39-28-22-24-30-41(39)67-47(63)38-27-26-34-55-36-38/h7-8,10-11,13-14,18-19,22-31,34,36,45,50-51,58H,6,9,12,15-17,20-21,32-33,35,37,53-54H2,1-5H3,(H,56,62)(H,57,60)
InChIKeyYORBWWVMQUDFLV-UHFFFAOYSA-N
MW952.16 g/mol
LogP6.63
Rot. Bonds30

About [2-[2-[1-[[3-[[amino-[[amino(dimethylamino)methyl]amino]methyl]amino]-3-oxopropyl]amino]-3,3-dimethyl-4-nonadeca-5,10,13,16-tetraenoyloxy-1-oxobutan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate

[2-[2-[1-[[3-[[amino-[[amino(dimethylamino)methyl]amino]methyl]amino]-3-oxopropyl]amino]-3,3-dimethyl-4-nonadeca-5,10,13,16-tetraenoyloxy-1-oxobutan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate (PubChem CID 123384560) has the molecular formula C52H69N7O10 and a molecular weight of 952.16 g/mol. Its IUPAC name is [2-[2-[1-[[3-[[amino-[[amino(dimethylamino)methyl]amino]methyl]amino]-3-oxopropyl]amino]-3,3-dimethyl-4-nonadeca-5,10,13,16-tetraenoyloxy-1-oxobutan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-[1-[[3-[[amino-[[amino(dimethylamino)methyl]amino]methyl]amino]-3-oxopropyl]amino]-3,3-dimethyl-4-nonadeca-5,10,13,16-tetraenoyloxy-1-oxobutan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate
PubChem CID123384560
Molecular FormulaC52H69N7O10
Molecular Weight952.16 g/mol
Exact Mass951.51
IUPAC Name[2-[2-[1-[[3-[[amino-[[amino(dimethylamino)methyl]amino]methyl]amino]-3-oxopropyl]amino]-3,3-dimethyl-4-nonadeca-5,10,13,16-tetraenoyloxy-1-oxobutan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate
SMILESCCC=CCC=CCC=CCCCC=CCCCC(=O)OCC(C)(C)C(OC(=O)c1ccccc1OC(=O)c1ccccc1OC(=O)c1cccnc1)C(=O)NCCC(=O)NC(N)NC(N)N(C)C
InChIInChI=1S/C52H69N7O10/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32-44(61)66-37-52(2,3)45(46(62)56-35-33-43(60)57-50(53)58-51(54)59(4)5)69-49(65)40-29-23-25-31-42(40)68-48(64)39-28-22-24-30-41(39)67-47(63)38-27-26-34-55-36-38/h7-8,10-11,13-14,18-19,22-31,34,36,45,50-51,58H,6,9,12,15-17,20-21,32-33,35,37,53-54H2,1-5H3,(H,56,62)(H,57,60)
InChIKeyYORBWWVMQUDFLV-UHFFFAOYSA-N
XLogP6.63
TPSA243.60 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.16
LogP ≤ 56.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-[2-[1-[[3-[[amino-[[amino(dimethylamino)methyl]amino]methyl]amino]-3-oxopropyl]amino]-3,3-dimethyl-4-nonadeca-5,10,13,16-tetraenoyloxy-1-oxobutan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate with MolForge

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Related Compounds

2-[2-[3-[[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-2-(pyridine-3-carbonyloxy)butanoyl]amino]propanoyloxy]benzoyl]oxybenzoic acid
CID 74762667
[2-[2-[(2R)-4-[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-oxo-1-[[3-oxo-3-[2-[2-[2-[2-[(3R,4R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethoxycarbonylamino]ethoxycarbonylamino]ethyldisulfanyl]ethylamino]propyl]amino]butan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate
CID 90215069
3-[[2-(2-acetyloxybenzoyl)oxy-4-icosa-5,8,11,14,17-pentaenoyloxy-3,3-dimethylbutanoyl]amino]propanoic acid
CID 123436622
[2-[2-[[3,3-dimethyl-1-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-nonadeca-5,7,10,13,16-pentaenoyloxy-1-oxobutan-2-yl]oxy-hydroxymethyl]phenoxy]carbonylphenyl] pyridine-3-carboxylate
CID 123952275
[2-[2-[2-[3-[[(2R)-3,3-dimethyl-4-[(5Z,7E,10Z,13Z,16Z)-nonadeca-5,7,10,13,16-pentaenoyl]oxy-2-[(2S)-3-pyridin-3-yloxiran-2-yl]oxybutanoyl]amino]propanoylamino]ethyldisulfanyl]ethylcarbamoyl]phenyl] 2-hydroxybenzoate
CID 144634982
[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-1-oxobutan-2-yl] pyridine-2-carboxylate
CID 90202142
(2-hex-3-enoxycarbonylphenyl) pyridine-3-carboxylate
CID 2895573
[2-[2-[3-[3,3-dimethyl-4-nonadeca-5,7,10,13,16-pentaenoyloxy-1-oxo-1-[[3-oxo-3-[2-[2-[[3-[2-[3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]ethoxymethyl]oxiran-2-yl]amino]ethyldisulfanyl]ethylamino]propyl]amino]butan-2-yl]oxyoxiran-2-yl]phenoxy]carbonylphenyl] pyridine-3-carboxylate
CID 123612246
[(3R)-4-[[3-(2-benzylsulfanylethylamino)-3-oxopropyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 90184176
[(3R)-4-[[3-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-3-[(2-methylphenyl)-phenylmethoxy]-4-oxobutyl] (5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 90341259
[(2R)-1-[[3-(2-aminoethoxy)-3-oxopropyl]amino]-4-methoxy-3,3-dimethyl-1-oxobutan-2-yl] pyridine-3-carboxylate;ethane;2-methylpropane;propane
CID 144631614
[(3R)-3-iodooxy-2,2-dimethyl-4-oxo-4-(3-oxobutylamino)butyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 90215404

Frequently Asked Questions

What is the IUPAC name of [2-[2-[1-[[3-[[amino-[[amino(dimethylamino)methyl]amino]methyl]amino]-3-oxopropyl]amino]-3,3-dimethyl-4-nonadeca-5,10,13,16-tetraenoyloxy-1-oxobutan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate?
The IUPAC name of [2-[2-[1-[[3-[[amino-[[amino(dimethylamino)methyl]amino]methyl]amino]-3-oxopropyl]amino]-3,3-dimethyl-4-nonadeca-5,10,13,16-tetraenoyloxy-1-oxobutan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate (CID 123384560) is [2-[2-[1-[[3-[[amino-[[amino(dimethylamino)methyl]amino]methyl]amino]-3-oxopropyl]amino]-3,3-dimethyl-4-nonadeca-5,10,13,16-tetraenoyloxy-1-oxobutan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate.
What is the SMILES notation for [2-[2-[1-[[3-[[amino-[[amino(dimethylamino)methyl]amino]methyl]amino]-3-oxopropyl]amino]-3,3-dimethyl-4-nonadeca-5,10,13,16-tetraenoyloxy-1-oxobutan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate?
The canonical SMILES for [2-[2-[1-[[3-[[amino-[[amino(dimethylamino)methyl]amino]methyl]amino]-3-oxopropyl]amino]-3,3-dimethyl-4-nonadeca-5,10,13,16-tetraenoyloxy-1-oxobutan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate is CCC=CCC=CCC=CCCCC=CCCCC(=O)OCC(C)(C)C(OC(=O)c1ccccc1OC(=O)c1ccccc1OC(=O)c1cccnc1)C(=O)NCCC(=O)NC(N)NC(N)N(C)C.
What is the InChIKey of [2-[2-[1-[[3-[[amino-[[amino(dimethylamino)methyl]amino]methyl]amino]-3-oxopropyl]amino]-3,3-dimethyl-4-nonadeca-5,10,13,16-tetraenoyloxy-1-oxobutan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate?
The InChIKey is YORBWWVMQUDFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H69N7O10/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32-44(61)66-37-52(2,3)45(46(62)56-35-33-43(60)57-50(53)58-51(54)59(4)5)69-49(65)40-29-23-25-31-42(40)68-48(64)39-28-22-24-30-41(39)67-47(63)38-27-26-34-55-36-38/h7-8,10-11,13-14,18-19,22-31,34,36,45,50-51,58H,6,9,12,15-17,20-21,32-33,35,37,53-54H2,1-5H3,(H,56,62)(H,57,60).
What are the key properties of [2-[2-[1-[[3-[[amino-[[amino(dimethylamino)methyl]amino]methyl]amino]-3-oxopropyl]amino]-3,3-dimethyl-4-nonadeca-5,10,13,16-tetraenoyloxy-1-oxobutan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate?
[2-[2-[1-[[3-[[amino-[[amino(dimethylamino)methyl]amino]methyl]amino]-3-oxopropyl]amino]-3,3-dimethyl-4-nonadeca-5,10,13,16-tetraenoyloxy-1-oxobutan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate has a molecular weight of 952.16 g/mol, XLogP of 6.63, 30 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[1-[[3-[[amino-[[amino(dimethylamino)methyl]amino]methyl]amino]-3-oxopropyl]amino]-3,3-dimethyl-4-nonadeca-5,10,13,16-tetraenoyloxy-1-oxobutan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate is sourced from PubChem (CID 123384560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).