(4R)-8-[2-[2-[2-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)ethoxy]ethoxy]ethoxy]-4-[[(3S)-2-methyl-4-oxohexan-3-yl]carbamoyl]-6-oxooctanoic acid

C35H57NO11 — CID 163416792

IUPAC(4R)-8-[2-[2-[2-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)ethoxy]ethoxy]ethoxy]-4-[[(3S)-2-methyl-4-oxohexan-3-yl]carbamoyl]-6-oxooctanoic acid
SMILESCCC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)CC(=O)CCOCCOCCOCCOCCCC(=O)COC1C#CCCCCC1)C(C)C
InChIInChI=1S/C35H57NO11/c1-4-32(39)34(27(2)3)36-35(42)28(14-15-33(40)41)25-29(37)16-18-44-20-22-46-24-23-45-21-19-43-17-10-11-30(38)26-47-31-12-8-6-5-7-9-13-31/h27-28,31,34H,4-8,10-12,14-26H2,1-3H3,(H,36,42)(H,40,41)/t28-,31?,34+/m1/s1
InChIKeyZKFKRPYQSNXDFI-IGFDWXJXSA-N
MW667.84 g/mol
LogP3.70
Rot. Bonds29

About (4R)-8-[2-[2-[2-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)ethoxy]ethoxy]ethoxy]-4-[[(3S)-2-methyl-4-oxohexan-3-yl]carbamoyl]-6-oxooctanoic acid

(4R)-8-[2-[2-[2-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)ethoxy]ethoxy]ethoxy]-4-[[(3S)-2-methyl-4-oxohexan-3-yl]carbamoyl]-6-oxooctanoic acid (PubChem CID 163416792) has the molecular formula C35H57NO11 and a molecular weight of 667.84 g/mol. Its IUPAC name is (4R)-8-[2-[2-[2-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)ethoxy]ethoxy]ethoxy]-4-[[(3S)-2-methyl-4-oxohexan-3-yl]carbamoyl]-6-oxooctanoic acid.

Molecular Properties

Compound Name(4R)-8-[2-[2-[2-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)ethoxy]ethoxy]ethoxy]-4-[[(3S)-2-methyl-4-oxohexan-3-yl]carbamoyl]-6-oxooctanoic acid
PubChem CID163416792
Molecular FormulaC35H57NO11
Molecular Weight667.84 g/mol
Exact Mass667.39
IUPAC Name(4R)-8-[2-[2-[2-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)ethoxy]ethoxy]ethoxy]-4-[[(3S)-2-methyl-4-oxohexan-3-yl]carbamoyl]-6-oxooctanoic acid
SMILESCCC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)CC(=O)CCOCCOCCOCCOCCCC(=O)COC1C#CCCCCC1)C(C)C
InChIInChI=1S/C35H57NO11/c1-4-32(39)34(27(2)3)36-35(42)28(14-15-33(40)41)25-29(37)16-18-44-20-22-46-24-23-45-21-19-43-17-10-11-30(38)26-47-31-12-8-6-5-7-9-13-31/h27-28,31,34H,4-8,10-12,14-26H2,1-3H3,(H,36,42)(H,40,41)/t28-,31?,34+/m1/s1
InChIKeyZKFKRPYQSNXDFI-IGFDWXJXSA-N
XLogP3.70
TPSA163.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.84
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4R)-8-[2-[2-[2-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)ethoxy]ethoxy]ethoxy]-4-[[(3S)-2-methyl-4-oxohexan-3-yl]carbamoyl]-6-oxooctanoic acid with MolForge

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Related Compounds

3-[2-[2-[2-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoic acid
CID 163880006
6-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)-2-methylhexan-3-one
CID 157370174
(4S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
CID 166997804
2-cyclooct-2-yn-1-yloxy-N-[2-(5-methyl-4-oxohexoxy)ethyl]acetamide
CID 134575386
4-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]butanamide
CID 175802436
2-cyclooct-2-yn-1-yloxy-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 118121596
2-cyclooct-2-yn-1-yloxy-N-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]acetamide
CID 164777208
2-[[2-[[2-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetic acid
CID 171654167
2-cyclooct-2-yn-1-yloxy-N-[(2S)-1-hydroxypropan-2-yl]acetamide
CID 176885480
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 163839948
2-[[2-[[2-[[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 168986531
2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]-3-hydroxypropanoic acid
CID 175195212

Frequently Asked Questions

What is the IUPAC name of (4R)-8-[2-[2-[2-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)ethoxy]ethoxy]ethoxy]-4-[[(3S)-2-methyl-4-oxohexan-3-yl]carbamoyl]-6-oxooctanoic acid?
The IUPAC name of (4R)-8-[2-[2-[2-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)ethoxy]ethoxy]ethoxy]-4-[[(3S)-2-methyl-4-oxohexan-3-yl]carbamoyl]-6-oxooctanoic acid (CID 163416792) is (4R)-8-[2-[2-[2-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)ethoxy]ethoxy]ethoxy]-4-[[(3S)-2-methyl-4-oxohexan-3-yl]carbamoyl]-6-oxooctanoic acid.
What is the SMILES notation for (4R)-8-[2-[2-[2-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)ethoxy]ethoxy]ethoxy]-4-[[(3S)-2-methyl-4-oxohexan-3-yl]carbamoyl]-6-oxooctanoic acid?
The canonical SMILES for (4R)-8-[2-[2-[2-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)ethoxy]ethoxy]ethoxy]-4-[[(3S)-2-methyl-4-oxohexan-3-yl]carbamoyl]-6-oxooctanoic acid is CCC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)CC(=O)CCOCCOCCOCCOCCCC(=O)COC1C#CCCCCC1)C(C)C.
What is the InChIKey of (4R)-8-[2-[2-[2-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)ethoxy]ethoxy]ethoxy]-4-[[(3S)-2-methyl-4-oxohexan-3-yl]carbamoyl]-6-oxooctanoic acid?
The InChIKey is ZKFKRPYQSNXDFI-IGFDWXJXSA-N. The full InChI is InChI=1S/C35H57NO11/c1-4-32(39)34(27(2)3)36-35(42)28(14-15-33(40)41)25-29(37)16-18-44-20-22-46-24-23-45-21-19-43-17-10-11-30(38)26-47-31-12-8-6-5-7-9-13-31/h27-28,31,34H,4-8,10-12,14-26H2,1-3H3,(H,36,42)(H,40,41)/t28-,31?,34+/m1/s1.
What are the key properties of (4R)-8-[2-[2-[2-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)ethoxy]ethoxy]ethoxy]-4-[[(3S)-2-methyl-4-oxohexan-3-yl]carbamoyl]-6-oxooctanoic acid?
(4R)-8-[2-[2-[2-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)ethoxy]ethoxy]ethoxy]-4-[[(3S)-2-methyl-4-oxohexan-3-yl]carbamoyl]-6-oxooctanoic acid has a molecular weight of 667.84 g/mol, XLogP of 3.70, 29 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-[2-[2-[2-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)ethoxy]ethoxy]ethoxy]-4-[[(3S)-2-methyl-4-oxohexan-3-yl]carbamoyl]-6-oxooctanoic acid is sourced from PubChem (CID 163416792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).