4-acetyl-N-[2-[2-[2-[2-[(2-propan-2-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethyl]benzamide;(2S)-2-[[(1S)-1-carboxy-5-[4-(8-oxo-8-phenyloctyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid

C50H73N7O15 — CID 167661366

IUPAC4-acetyl-N-[2-[2-[2-[2-[(2-propan-2-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethyl]benzamide;(2S)-2-[[(1S)-1-carboxy-5-[4-(8-oxo-8-phenyloctyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid
SMILESCC(=O)c1ccc(C(=O)NCCOCCOCCOCCNC(=O)COC(C)C)cc1.O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCn1cc(CCCCCCCC(=O)c2ccccc2)nn1)C(=O)O)C(=O)O
InChIInChI=1S/C28H39N5O8.C22H34N2O7/c34-24(20-11-5-4-6-12-20)15-8-3-1-2-7-13-21-19-33(32-31-21)18-10-9-14-22(26(37)38)29-28(41)30-23(27(39)40)16-17-25(35)36;1-17(2)31-16-21(26)23-8-10-28-12-14-30-15-13-29-11-9-24-22(27)20-6-4-19(5-7-20)18(3)25/h4-6,11-12,19,22-23H,1-3,7-10,13-18H2,(H,35,36)(H,37,38)(H,39,40)(H2,29,30,41);4-7,17H,8-16H2,1-3H3,(H,23,26)(H,24,27)/t22-,23-;/m0./s1
InChIKeyRZURSBDQIRCERN-SJEIDVEUSA-N
MW1012.17 g/mol
LogP4.49
Rot. Bonds38

About 4-acetyl-N-[2-[2-[2-[2-[(2-propan-2-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethyl]benzamide;(2S)-2-[[(1S)-1-carboxy-5-[4-(8-oxo-8-phenyloctyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid

4-acetyl-N-[2-[2-[2-[2-[(2-propan-2-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethyl]benzamide;(2S)-2-[[(1S)-1-carboxy-5-[4-(8-oxo-8-phenyloctyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 167661366) has the molecular formula C50H73N7O15 and a molecular weight of 1012.17 g/mol. Its IUPAC name is 4-acetyl-N-[2-[2-[2-[2-[(2-propan-2-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethyl]benzamide;(2S)-2-[[(1S)-1-carboxy-5-[4-(8-oxo-8-phenyloctyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name4-acetyl-N-[2-[2-[2-[2-[(2-propan-2-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethyl]benzamide;(2S)-2-[[(1S)-1-carboxy-5-[4-(8-oxo-8-phenyloctyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid
PubChem CID167661366
Molecular FormulaC50H73N7O15
Molecular Weight1012.17 g/mol
Exact Mass1011.52
IUPAC Name4-acetyl-N-[2-[2-[2-[2-[(2-propan-2-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethyl]benzamide;(2S)-2-[[(1S)-1-carboxy-5-[4-(8-oxo-8-phenyloctyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid
SMILESCC(=O)c1ccc(C(=O)NCCOCCOCCOCCNC(=O)COC(C)C)cc1.O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCn1cc(CCCCCCCC(=O)c2ccccc2)nn1)C(=O)O)C(=O)O
InChIInChI=1S/C28H39N5O8.C22H34N2O7/c34-24(20-11-5-4-6-12-20)15-8-3-1-2-7-13-21-19-33(32-31-21)18-10-9-14-22(26(37)38)29-28(41)30-23(27(39)40)16-17-25(35)36;1-17(2)31-16-21(26)23-8-10-28-12-14-30-15-13-29-11-9-24-22(27)20-6-4-19(5-7-20)18(3)25/h4-6,11-12,19,22-23H,1-3,7-10,13-18H2,(H,35,36)(H,37,38)(H,39,40)(H2,29,30,41);4-7,17H,8-16H2,1-3H3,(H,23,26)(H,24,27)/t22-,23-;/m0./s1
InChIKeyRZURSBDQIRCERN-SJEIDVEUSA-N
XLogP4.49
TPSA313.00 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds38
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.17
LogP ≤ 54.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-acetyl-N-[2-[2-[2-[2-[(2-propan-2-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethyl]benzamide;(2S)-2-[[(1S)-1-carboxy-5-[4-(8-oxo-8-phenyloctyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid with MolForge

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Related Compounds

2-[[5-[4-[6-[[4-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]hexyl]triazol-1-yl]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 144721884
(2R)-2-[[(1S)-1-carboxy-5-(4-ethyltriazol-1-yl)pentyl]carbamoylamino]pentanedioic acid
CID 170047972
6-[4-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2-(tetradecanoylamino)hexanoic acid
CID 122551402
(2S)-2-[[1-carboxy-5-[[(4S)-5-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-5-oxopentanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 140909445
(2S)-2-[[(1S)-1-carboxy-5-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 71275662
3-methyl-N-[2-[2-[2-[2-[2-[4-(5-methylhexyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide
CID 169018887
6-[4-[6-[[4-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]hexyl]triazol-1-yl]hexanoic acid
CID 134439113
2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[4-[2-(pentylcarbamoyloxy)ethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 164970663
(2S)-2-[[(1R)-1-formyloxy-5-[4-[2-(2-methoxyethoxy)ethoxymethyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid
CID 58078885
3-[1-(5-methylheptyl)triazol-4-yl]-N-[2-[2-(3-methyl-2-oxopentoxy)ethoxy]ethyl]propanamide
CID 138737710
(2S)-2-[[(1S)-1-carboxy-5-[3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 126590556
(2S)-2-[[(1S)-1-carboxy-5-[4-[2-[2-(2-methoxyethoxy)-2-methylpropoxy]-2-methylpropyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid
CID 138606017

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[2-[2-[2-[2-[(2-propan-2-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethyl]benzamide;(2S)-2-[[(1S)-1-carboxy-5-[4-(8-oxo-8-phenyloctyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of 4-acetyl-N-[2-[2-[2-[2-[(2-propan-2-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethyl]benzamide;(2S)-2-[[(1S)-1-carboxy-5-[4-(8-oxo-8-phenyloctyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid (CID 167661366) is 4-acetyl-N-[2-[2-[2-[2-[(2-propan-2-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethyl]benzamide;(2S)-2-[[(1S)-1-carboxy-5-[4-(8-oxo-8-phenyloctyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for 4-acetyl-N-[2-[2-[2-[2-[(2-propan-2-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethyl]benzamide;(2S)-2-[[(1S)-1-carboxy-5-[4-(8-oxo-8-phenyloctyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for 4-acetyl-N-[2-[2-[2-[2-[(2-propan-2-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethyl]benzamide;(2S)-2-[[(1S)-1-carboxy-5-[4-(8-oxo-8-phenyloctyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid is CC(=O)c1ccc(C(=O)NCCOCCOCCOCCNC(=O)COC(C)C)cc1.O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCn1cc(CCCCCCCC(=O)c2ccccc2)nn1)C(=O)O)C(=O)O.
What is the InChIKey of 4-acetyl-N-[2-[2-[2-[2-[(2-propan-2-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethyl]benzamide;(2S)-2-[[(1S)-1-carboxy-5-[4-(8-oxo-8-phenyloctyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is RZURSBDQIRCERN-SJEIDVEUSA-N. The full InChI is InChI=1S/C28H39N5O8.C22H34N2O7/c34-24(20-11-5-4-6-12-20)15-8-3-1-2-7-13-21-19-33(32-31-21)18-10-9-14-22(26(37)38)29-28(41)30-23(27(39)40)16-17-25(35)36;1-17(2)31-16-21(26)23-8-10-28-12-14-30-15-13-29-11-9-24-22(27)20-6-4-19(5-7-20)18(3)25/h4-6,11-12,19,22-23H,1-3,7-10,13-18H2,(H,35,36)(H,37,38)(H,39,40)(H2,29,30,41);4-7,17H,8-16H2,1-3H3,(H,23,26)(H,24,27)/t22-,23-;/m0./s1.
What are the key properties of 4-acetyl-N-[2-[2-[2-[2-[(2-propan-2-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethyl]benzamide;(2S)-2-[[(1S)-1-carboxy-5-[4-(8-oxo-8-phenyloctyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid?
4-acetyl-N-[2-[2-[2-[2-[(2-propan-2-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethyl]benzamide;(2S)-2-[[(1S)-1-carboxy-5-[4-(8-oxo-8-phenyloctyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1012.17 g/mol, XLogP of 4.49, 38 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[2-[2-[2-[2-[(2-propan-2-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethyl]benzamide;(2S)-2-[[(1S)-1-carboxy-5-[4-(8-oxo-8-phenyloctyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 167661366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).