2-[2-[2-[[2-[2-[2-[[2,3-bis(hexacosa-10,12-diynoylamino)propanoylamino]methoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetic acid

C74H127N7O12 — CID 59068303

IUPAC2-[2-[2-[[2-[2-[2-[[2,3-bis(hexacosa-10,12-diynoylamino)propanoylamino]methoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetic acid
SMILESCCCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)NCC(NC(=O)CCCCCCCCC#CC#CCCCCCCCCCCCCC)C(=O)NCOCCOCCNC(=O)CN(CCN(CCN(CC)CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C74H127N7O12/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-68(82)76-61-67(78-69(83)52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2)74(91)77-66-93-60-59-92-58-53-75-70(84)62-81(65-73(89)90)57-56-80(64-72(87)88)55-54-79(6-3)63-71(85)86/h67H,4-28,37-66H2,1-3H3,(H,75,84)(H,76,82)(H,77,91)(H,78,83)(H,85,86)(H,87,88)(H,89,90)
InChIKeySJUOYNUXRUZOJR-UHFFFAOYSA-N
MW1306.87 g/mol
LogP11.65
Rot. Bonds65

About 2-[2-[2-[[2-[2-[2-[[2,3-bis(hexacosa-10,12-diynoylamino)propanoylamino]methoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetic acid

2-[2-[2-[[2-[2-[2-[[2,3-bis(hexacosa-10,12-diynoylamino)propanoylamino]methoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetic acid (PubChem CID 59068303) has the molecular formula C74H127N7O12 and a molecular weight of 1306.87 g/mol. Its IUPAC name is 2-[2-[2-[[2-[2-[2-[[2,3-bis(hexacosa-10,12-diynoylamino)propanoylamino]methoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[[2-[2-[2-[[2,3-bis(hexacosa-10,12-diynoylamino)propanoylamino]methoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetic acid
PubChem CID59068303
Molecular FormulaC74H127N7O12
Molecular Weight1306.87 g/mol
Exact Mass1305.95
IUPAC Name2-[2-[2-[[2-[2-[2-[[2,3-bis(hexacosa-10,12-diynoylamino)propanoylamino]methoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetic acid
SMILESCCCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)NCC(NC(=O)CCCCCCCCC#CC#CCCCCCCCCCCCCC)C(=O)NCOCCOCCNC(=O)CN(CCN(CCN(CC)CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C74H127N7O12/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-68(82)76-61-67(78-69(83)52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2)74(91)77-66-93-60-59-92-58-53-75-70(84)62-81(65-73(89)90)57-56-80(64-72(87)88)55-54-79(6-3)63-71(85)86/h67H,4-28,37-66H2,1-3H3,(H,75,84)(H,76,82)(H,77,91)(H,78,83)(H,85,86)(H,87,88)(H,89,90)
InChIKeySJUOYNUXRUZOJR-UHFFFAOYSA-N
XLogP11.65
TPSA256.48 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds65
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001306.87
LogP ≤ 511.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[2-[2-[[2-[2-[2-[[2,3-bis(hexacosa-10,12-diynoylamino)propanoylamino]methoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetic acid with MolForge

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Related Compounds

2-[bis[2-[carboxymethyl-[2-[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 71308393
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2-[2-[[3-(hexadecanoylamino)-2-[[12-oxo-12-(pyren-1-ylmethylamino)dodecanoyl]amino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 101226708
ethyl 2-[[6-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-4-[2-[2-[2-[2,3-bis(pentacosa-10,12-diynoylamino)propanoylamino]ethoxy]ethoxy]ethoxy]-2-pyridinyl]methyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 10866190
N-[2-(2-methoxyethoxy)ethyl]pentacosa-10,12-diynamide
CID 59079215
2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2-butoxyethylamino)-2-oxoethyl]amino]acetic acid
CID 23524479
N-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethyl]pentacosa-10,12-diynamide
CID 141224382
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(tridecylamino)ethyl]amino]ethyl]amino]acetic acid
CID 87241288
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[[(2S)-1-oxo-1-[3-(2-propoxyethoxy)propylamino]-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]ethyl]amino]ethyl]amino]acetic acid
CID 58606922
2-[bis[2-[[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid
CID 22943944
2-(henicosanoylamino)-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 123912281
2-[2-(carboxymethoxy)ethyl-[2-(tetradecanoylamino)ethyl]amino]acetic acid
CID 76965788
18-[2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid
CID 89367851

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[2-[2-[2-[[2,3-bis(hexacosa-10,12-diynoylamino)propanoylamino]methoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetic acid?
The IUPAC name of 2-[2-[2-[[2-[2-[2-[[2,3-bis(hexacosa-10,12-diynoylamino)propanoylamino]methoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetic acid (CID 59068303) is 2-[2-[2-[[2-[2-[2-[[2,3-bis(hexacosa-10,12-diynoylamino)propanoylamino]methoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetic acid.
What is the SMILES notation for 2-[2-[2-[[2-[2-[2-[[2,3-bis(hexacosa-10,12-diynoylamino)propanoylamino]methoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetic acid?
The canonical SMILES for 2-[2-[2-[[2-[2-[2-[[2,3-bis(hexacosa-10,12-diynoylamino)propanoylamino]methoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetic acid is CCCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)NCC(NC(=O)CCCCCCCCC#CC#CCCCCCCCCCCCCC)C(=O)NCOCCOCCNC(=O)CN(CCN(CCN(CC)CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[2-[[2-[2-[2-[[2,3-bis(hexacosa-10,12-diynoylamino)propanoylamino]methoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetic acid?
The InChIKey is SJUOYNUXRUZOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H127N7O12/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-68(82)76-61-67(78-69(83)52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2)74(91)77-66-93-60-59-92-58-53-75-70(84)62-81(65-73(89)90)57-56-80(64-72(87)88)55-54-79(6-3)63-71(85)86/h67H,4-28,37-66H2,1-3H3,(H,75,84)(H,76,82)(H,77,91)(H,78,83)(H,85,86)(H,87,88)(H,89,90).
What are the key properties of 2-[2-[2-[[2-[2-[2-[[2,3-bis(hexacosa-10,12-diynoylamino)propanoylamino]methoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetic acid?
2-[2-[2-[[2-[2-[2-[[2,3-bis(hexacosa-10,12-diynoylamino)propanoylamino]methoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetic acid has a molecular weight of 1306.87 g/mol, XLogP of 11.65, 65 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[2-[2-[2-[[2,3-bis(hexacosa-10,12-diynoylamino)propanoylamino]methoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetic acid is sourced from PubChem (CID 59068303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).