(2R)-6-[(2-bromoacetyl)amino]-2-[[2-(2-propoxyethoxy)acetyl]amino]hexanoic acid;N-(5-bromo-4-oxopentyl)-2-(2-propoxyethoxy)acetamide;4-[15-oxo-15-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]pentadecoxy]benzoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]propyl]henicosanedioic acid

C89H155Br2N5O26 — CID 157050520

IUPAC(2R)-6-[(2-bromoacetyl)amino]-2-[[2-(2-propoxyethoxy)acetyl]amino]hexanoic acid;N-(5-bromo-4-oxopentyl)-2-(2-propoxyethoxy)acetamide;4-[15-oxo-15-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]pentadecoxy]benzoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]propyl]henicosanedioic acid
SMILESCCC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCOc1ccc(C(=O)O)cc1.CCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.CCCOCCOCC(=O)NCCCC(=O)CBr.CCCOCCOCC(=O)N[C@H](CCCCNC(=O)CBr)C(=O)O
InChIInChI=1S/C32H57NO9.C30H49NO7.C15H27BrN2O6.C12H22BrNO4/c1-2-28(34)26-42-24-23-41-22-21-33-30(36)20-19-27(32(39)40)25-29(35)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-31(37)38;1-2-27(32)25-37-24-23-36-22-20-31-29(33)15-13-11-9-7-5-3-4-6-8-10-12-14-21-38-28-18-16-26(17-19-28)30(34)35;1-2-7-23-8-9-24-11-14(20)18-12(15(21)22)5-3-4-6-17-13(19)10-16;1-2-6-17-7-8-18-10-12(16)14-5-3-4-11(15)9-13/h27H,2-26H2,1H3,(H,33,36)(H,37,38)(H,39,40);16-19H,2-15,20-25H2,1H3,(H,31,33)(H,34,35);12H,2-11H2,1H3,(H,17,19)(H,18,20)(H,21,22);2-10H2,1H3,(H,14,16)/t27-;;12-;/m1.1./s1
InChIKeyAADMPZWLVKQWCY-MDUMHEAHSA-N
MW1871.04 g/mol
LogP13.82
Rot. Bonds85

About (2R)-6-[(2-bromoacetyl)amino]-2-[[2-(2-propoxyethoxy)acetyl]amino]hexanoic acid;N-(5-bromo-4-oxopentyl)-2-(2-propoxyethoxy)acetamide;4-[15-oxo-15-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]pentadecoxy]benzoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]propyl]henicosanedioic acid

(2R)-6-[(2-bromoacetyl)amino]-2-[[2-(2-propoxyethoxy)acetyl]amino]hexanoic acid;N-(5-bromo-4-oxopentyl)-2-(2-propoxyethoxy)acetamide;4-[15-oxo-15-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]pentadecoxy]benzoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]propyl]henicosanedioic acid (PubChem CID 157050520) has the molecular formula C89H155Br2N5O26 and a molecular weight of 1871.04 g/mol. Its IUPAC name is (2R)-6-[(2-bromoacetyl)amino]-2-[[2-(2-propoxyethoxy)acetyl]amino]hexanoic acid;N-(5-bromo-4-oxopentyl)-2-(2-propoxyethoxy)acetamide;4-[15-oxo-15-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]pentadecoxy]benzoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]propyl]henicosanedioic acid.

Molecular Properties

Compound Name(2R)-6-[(2-bromoacetyl)amino]-2-[[2-(2-propoxyethoxy)acetyl]amino]hexanoic acid;N-(5-bromo-4-oxopentyl)-2-(2-propoxyethoxy)acetamide;4-[15-oxo-15-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]pentadecoxy]benzoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]propyl]henicosanedioic acid
PubChem CID157050520
Molecular FormulaC89H155Br2N5O26
Molecular Weight1871.04 g/mol
Exact Mass1867.93
IUPAC Name(2R)-6-[(2-bromoacetyl)amino]-2-[[2-(2-propoxyethoxy)acetyl]amino]hexanoic acid;N-(5-bromo-4-oxopentyl)-2-(2-propoxyethoxy)acetamide;4-[15-oxo-15-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]pentadecoxy]benzoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]propyl]henicosanedioic acid
SMILESCCC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCOc1ccc(C(=O)O)cc1.CCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.CCCOCCOCC(=O)NCCCC(=O)CBr.CCCOCCOCC(=O)N[C@H](CCCCNC(=O)CBr)C(=O)O
InChIInChI=1S/C32H57NO9.C30H49NO7.C15H27BrN2O6.C12H22BrNO4/c1-2-28(34)26-42-24-23-41-22-21-33-30(36)20-19-27(32(39)40)25-29(35)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-31(37)38;1-2-27(32)25-37-24-23-36-22-20-31-29(33)15-13-11-9-7-5-3-4-6-8-10-12-14-21-38-28-18-16-26(17-19-28)30(34)35;1-2-7-23-8-9-24-11-14(20)18-12(15(21)22)5-3-4-6-17-13(19)10-16;1-2-6-17-7-8-18-10-12(16)14-5-3-4-11(15)9-13/h27H,2-26H2,1H3,(H,33,36)(H,37,38)(H,39,40);16-19H,2-15,20-25H2,1H3,(H,31,33)(H,34,35);12H,2-11H2,1H3,(H,17,19)(H,18,20)(H,21,22);2-10H2,1H3,(H,14,16)/t27-;;12-;/m1.1./s1
InChIKeyAADMPZWLVKQWCY-MDUMHEAHSA-N
XLogP13.82
TPSA446.05 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds85
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001871.04
LogP ≤ 513.82
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2R)-6-[(2-bromoacetyl)amino]-2-[[2-(2-propoxyethoxy)acetyl]amino]hexanoic acid;N-(5-bromo-4-oxopentyl)-2-(2-propoxyethoxy)acetamide;4-[15-oxo-15-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]pentadecoxy]benzoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]propyl]henicosanedioic acid with MolForge

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Related Compounds

(2R)-6-[(2-bromoacetyl)amino]-2-[[2-(2-ethoxyethoxy)acetyl]amino]hexanoic acid;N-(5-bromo-4-oxopentyl)-2-(2-ethoxyethoxy)acetamide;4-[15-oxo-15-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]pentadecoxy]benzoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]propyl]henicosanedioic acid
CID 159894916
4-[10-[[4-[2-[2-[2-[2-[2-[2-[[(1S)-5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid
CID 145421411
4-[12-[[4-[2-[2-[2-[2-[2-[2-[[5-[(2-bromoacetyl)amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid
CID 135386277
4-[12-[[4-[2-[2-[2-[2-[2-[2-[[6-[(2-bromoacetyl)amino]-6-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid
CID 135385015
(2R)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[5-(2-methoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]hexanoic acid;4-[15-oxo-15-(propylamino)pentadecoxy]benzoic acid
CID 157268251
4-[(10R)-10-carboxy-8,13-dioxo-13-[2-[2-[2-oxo-5-[2-[2-oxo-2-(propylamino)ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]tridecoxy]benzoic acid
CID 58338990
4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,9S)-5-acetyl-9-(methylamino)-8-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid;4-[13-[2-[2-[2-[2-[2-[[1-carboxy-4-[[(9S)-5-carboxy-9-(methylamino)-8-oxododecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-10-oxotridecoxy]benzoic acid;4-[(12R)-12-carboxy-10,15-dioxo-15-[2-[2-[2-oxo-5-[2-[2-oxo-2-(propylamino)ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]pentadecoxy]benzoic acid;4-[10-[2-[2-[5-[2-[(4S)-4-carboxy-7-oxo-7-(propylamino)heptoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-10-oxodecoxy]benzoic acid
CID 159851846
4-[13-[2-[2-[2-[2-[2-[[1-carboxy-4-[[(9S)-5-carboxy-9-(methylamino)-8-oxododecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-10-oxotridecoxy]benzoic acid
CID 123194629
4-[10-[[(1S)-4-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid
CID 118011473
CID 58338987
CID 58338987
4-[(12R)-15-[2-[2-[5-[2-[2-[[(5R,9R)-9-acetyl-13-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[10-(4-carboxyphenoxy)decanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-(3,3-dimethyl-2-oxobutyl)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid
CID 157346635
4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-8-methyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid
CID 161261014

Frequently Asked Questions

What is the IUPAC name of (2R)-6-[(2-bromoacetyl)amino]-2-[[2-(2-propoxyethoxy)acetyl]amino]hexanoic acid;N-(5-bromo-4-oxopentyl)-2-(2-propoxyethoxy)acetamide;4-[15-oxo-15-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]pentadecoxy]benzoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]propyl]henicosanedioic acid?
The IUPAC name of (2R)-6-[(2-bromoacetyl)amino]-2-[[2-(2-propoxyethoxy)acetyl]amino]hexanoic acid;N-(5-bromo-4-oxopentyl)-2-(2-propoxyethoxy)acetamide;4-[15-oxo-15-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]pentadecoxy]benzoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]propyl]henicosanedioic acid (CID 157050520) is (2R)-6-[(2-bromoacetyl)amino]-2-[[2-(2-propoxyethoxy)acetyl]amino]hexanoic acid;N-(5-bromo-4-oxopentyl)-2-(2-propoxyethoxy)acetamide;4-[15-oxo-15-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]pentadecoxy]benzoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]propyl]henicosanedioic acid.
What is the SMILES notation for (2R)-6-[(2-bromoacetyl)amino]-2-[[2-(2-propoxyethoxy)acetyl]amino]hexanoic acid;N-(5-bromo-4-oxopentyl)-2-(2-propoxyethoxy)acetamide;4-[15-oxo-15-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]pentadecoxy]benzoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]propyl]henicosanedioic acid?
The canonical SMILES for (2R)-6-[(2-bromoacetyl)amino]-2-[[2-(2-propoxyethoxy)acetyl]amino]hexanoic acid;N-(5-bromo-4-oxopentyl)-2-(2-propoxyethoxy)acetamide;4-[15-oxo-15-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]pentadecoxy]benzoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]propyl]henicosanedioic acid is CCC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCOc1ccc(C(=O)O)cc1.CCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.CCCOCCOCC(=O)NCCCC(=O)CBr.CCCOCCOCC(=O)N[C@H](CCCCNC(=O)CBr)C(=O)O.
What is the InChIKey of (2R)-6-[(2-bromoacetyl)amino]-2-[[2-(2-propoxyethoxy)acetyl]amino]hexanoic acid;N-(5-bromo-4-oxopentyl)-2-(2-propoxyethoxy)acetamide;4-[15-oxo-15-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]pentadecoxy]benzoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]propyl]henicosanedioic acid?
The InChIKey is AADMPZWLVKQWCY-MDUMHEAHSA-N. The full InChI is InChI=1S/C32H57NO9.C30H49NO7.C15H27BrN2O6.C12H22BrNO4/c1-2-28(34)26-42-24-23-41-22-21-33-30(36)20-19-27(32(39)40)25-29(35)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-31(37)38;1-2-27(32)25-37-24-23-36-22-20-31-29(33)15-13-11-9-7-5-3-4-6-8-10-12-14-21-38-28-18-16-26(17-19-28)30(34)35;1-2-7-23-8-9-24-11-14(20)18-12(15(21)22)5-3-4-6-17-13(19)10-16;1-2-6-17-7-8-18-10-12(16)14-5-3-4-11(15)9-13/h27H,2-26H2,1H3,(H,33,36)(H,37,38)(H,39,40);16-19H,2-15,20-25H2,1H3,(H,31,33)(H,34,35);12H,2-11H2,1H3,(H,17,19)(H,18,20)(H,21,22);2-10H2,1H3,(H,14,16)/t27-;;12-;/m1.1./s1.
What are the key properties of (2R)-6-[(2-bromoacetyl)amino]-2-[[2-(2-propoxyethoxy)acetyl]amino]hexanoic acid;N-(5-bromo-4-oxopentyl)-2-(2-propoxyethoxy)acetamide;4-[15-oxo-15-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]pentadecoxy]benzoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]propyl]henicosanedioic acid?
(2R)-6-[(2-bromoacetyl)amino]-2-[[2-(2-propoxyethoxy)acetyl]amino]hexanoic acid;N-(5-bromo-4-oxopentyl)-2-(2-propoxyethoxy)acetamide;4-[15-oxo-15-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]pentadecoxy]benzoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]propyl]henicosanedioic acid has a molecular weight of 1871.04 g/mol, XLogP of 13.82, 85 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-[(2-bromoacetyl)amino]-2-[[2-(2-propoxyethoxy)acetyl]amino]hexanoic acid;N-(5-bromo-4-oxopentyl)-2-(2-propoxyethoxy)acetamide;4-[15-oxo-15-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]pentadecoxy]benzoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]propyl]henicosanedioic acid is sourced from PubChem (CID 157050520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).