(2S)-2-[(5-benzhydrylfuran-2-carbonyl)amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid

C28H31NO6 — CID 174588414

IUPAC(2S)-2-[(5-benzhydrylfuran-2-carbonyl)amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
SMILESCC(C)(C)OC(=O)CCC[C@H](NC(=O)c1ccc(C(c2ccccc2)c2ccccc2)o1)C(=O)O
InChIInChI=1S/C28H31NO6/c1-28(2,3)35-24(30)16-10-15-21(27(32)33)29-26(31)23-18-17-22(34-23)25(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-9,11-14,17-18,21,25H,10,15-16H2,1-3H3,(H,29,31)(H,32,33)/t21-/m0/s1
InChIKeyYPUVORWCCUAWEE-NRFANRHFSA-N
MW477.56 g/mol
LogP5.15
Rot. Bonds10

About (2S)-2-[(5-benzhydrylfuran-2-carbonyl)amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid

(2S)-2-[(5-benzhydrylfuran-2-carbonyl)amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid (PubChem CID 174588414) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is (2S)-2-[(5-benzhydrylfuran-2-carbonyl)amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-benzhydrylfuran-2-carbonyl)amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
PubChem CID174588414
Molecular FormulaC28H31NO6
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Name(2S)-2-[(5-benzhydrylfuran-2-carbonyl)amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
SMILESCC(C)(C)OC(=O)CCC[C@H](NC(=O)c1ccc(C(c2ccccc2)c2ccccc2)o1)C(=O)O
InChIInChI=1S/C28H31NO6/c1-28(2,3)35-24(30)16-10-15-21(27(32)33)29-26(31)23-18-17-22(34-23)25(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-9,11-14,17-18,21,25H,10,15-16H2,1-3H3,(H,29,31)(H,32,33)/t21-/m0/s1
InChIKeyYPUVORWCCUAWEE-NRFANRHFSA-N
XLogP5.15
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-benzhydrylfuran-2-carbonyl)amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid?
The IUPAC name of (2S)-2-[(5-benzhydrylfuran-2-carbonyl)amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid (CID 174588414) is (2S)-2-[(5-benzhydrylfuran-2-carbonyl)amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid.
What is the SMILES notation for (2S)-2-[(5-benzhydrylfuran-2-carbonyl)amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid?
The canonical SMILES for (2S)-2-[(5-benzhydrylfuran-2-carbonyl)amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid is CC(C)(C)OC(=O)CCC[C@H](NC(=O)c1ccc(C(c2ccccc2)c2ccccc2)o1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-benzhydrylfuran-2-carbonyl)amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid?
The InChIKey is YPUVORWCCUAWEE-NRFANRHFSA-N. The full InChI is InChI=1S/C28H31NO6/c1-28(2,3)35-24(30)16-10-15-21(27(32)33)29-26(31)23-18-17-22(34-23)25(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-9,11-14,17-18,21,25H,10,15-16H2,1-3H3,(H,29,31)(H,32,33)/t21-/m0/s1.
What are the key properties of (2S)-2-[(5-benzhydrylfuran-2-carbonyl)amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid?
(2S)-2-[(5-benzhydrylfuran-2-carbonyl)amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid has a molecular weight of 477.56 g/mol, XLogP of 5.15, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-benzhydrylfuran-2-carbonyl)amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid is sourced from PubChem (CID 174588414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).