3-[1-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxycyclohexyl]propanoic acid

C28H33NO6 — CID 70079005

IUPAC3-[1-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxycyclohexyl]propanoic acid
SMILESO=C(O)CCC1(OC(=O)CCC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)CCCCC1
InChIInChI=1S/C28H33NO6/c30-24(14-15-26(33)35-28(19-16-25(31)32)17-8-3-9-18-28)23(20-21-10-4-1-5-11-21)29-27(34)22-12-6-2-7-13-22/h1-2,4-7,10-13,23H,3,8-9,14-20H2,(H,29,34)(H,31,32)/t23-/m0/s1
InChIKeyHNZKQUGDZWAFLC-QHCPKHFHSA-N
MW479.57 g/mol
LogP4.49
Rot. Bonds12

About 3-[1-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxycyclohexyl]propanoic acid

3-[1-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxycyclohexyl]propanoic acid (PubChem CID 70079005) has the molecular formula C28H33NO6 and a molecular weight of 479.57 g/mol. Its IUPAC name is 3-[1-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxycyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxycyclohexyl]propanoic acid
PubChem CID70079005
Molecular FormulaC28H33NO6
Molecular Weight479.57 g/mol
Exact Mass479.23
IUPAC Name3-[1-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxycyclohexyl]propanoic acid
SMILESO=C(O)CCC1(OC(=O)CCC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)CCCCC1
InChIInChI=1S/C28H33NO6/c30-24(14-15-26(33)35-28(19-16-25(31)32)17-8-3-9-18-28)23(20-21-10-4-1-5-11-21)29-27(34)22-12-6-2-7-13-22/h1-2,4-7,10-13,23H,3,8-9,14-20H2,(H,29,34)(H,31,32)/t23-/m0/s1
InChIKeyHNZKQUGDZWAFLC-QHCPKHFHSA-N
XLogP4.49
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[1-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxycyclohexyl]propanoic acid with MolForge

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Related Compounds

methyl 5-benzamido-4-oxo-6-phenylhexanoate
CID 12854251
4-[(2R)-2-benzamido-5-carboxy-3-oxopentyl]benzoic acid
CID 70519317
(2S)-2-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxy-3-(dimethylamino)propanoic acid
CID 54354647
(5R)-5-benzamido-4-oxo-6-thiophen-3-ylhexanoic acid
CID 70554504
(2S)-2-benzamido-3-[4-(2-carboxyethyl)phenyl]propanoic acid
CID 70138871
N-[(2S,8S)-3,7-dioxo-1,9-diphenyl-8-(pyridine-4-carbonylamino)nonan-2-yl]pyridine-4-carboxamide
CID 58426253
N-[(2R)-1-(cyclooctylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 30823870
adamantan-1-amine;2-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxyhexanoic acid
CID 70080520
N-[(2S)-1-[[(2S)-1-[(1-formylcyclopentyl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 88568382
thiophen-2-yl (2S)-1-(5-benzamido-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylate
CID 70519767
(2-oxo-2-piperidin-1-ylethyl) (2S)-2-benzamido-3-phenylpropanoate
CID 7689318
N-[(2S)-1-amino-3-phenyl-1-sulfanylidenepropan-2-yl]benzamide
CID 125464830

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxycyclohexyl]propanoic acid?
The IUPAC name of 3-[1-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxycyclohexyl]propanoic acid (CID 70079005) is 3-[1-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxycyclohexyl]propanoic acid.
What is the SMILES notation for 3-[1-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxycyclohexyl]propanoic acid?
The canonical SMILES for 3-[1-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxycyclohexyl]propanoic acid is O=C(O)CCC1(OC(=O)CCC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)CCCCC1.
What is the InChIKey of 3-[1-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxycyclohexyl]propanoic acid?
The InChIKey is HNZKQUGDZWAFLC-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H33NO6/c30-24(14-15-26(33)35-28(19-16-25(31)32)17-8-3-9-18-28)23(20-21-10-4-1-5-11-21)29-27(34)22-12-6-2-7-13-22/h1-2,4-7,10-13,23H,3,8-9,14-20H2,(H,29,34)(H,31,32)/t23-/m0/s1.
What are the key properties of 3-[1-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxycyclohexyl]propanoic acid?
3-[1-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxycyclohexyl]propanoic acid has a molecular weight of 479.57 g/mol, XLogP of 4.49, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxycyclohexyl]propanoic acid is sourced from PubChem (CID 70079005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).