2-phenylpropan-2-yl (2S)-1-[[(2S)-2-(1-benzofuran-2-yl)propanoyl]amino]-2-methylcyclohexane-1-carboxylate

C28H33NO4 — CID 163424649

IUPAC2-phenylpropan-2-yl (2S)-1-[[(2S)-2-(1-benzofuran-2-yl)propanoyl]amino]-2-methylcyclohexane-1-carboxylate
SMILESC[C@H](C(=O)NC1(C(=O)OC(C)(C)c2ccccc2)CCCC[C@@H]1C)c1cc2ccccc2o1
InChIInChI=1S/C28H33NO4/c1-19-12-10-11-17-28(19,26(31)33-27(3,4)22-14-6-5-7-15-22)29-25(30)20(2)24-18-21-13-8-9-16-23(21)32-24/h5-9,13-16,18-20H,10-12,17H2,1-4H3,(H,29,30)/t19-,20-,28?/m0/s1
InChIKeyALKQLAVWQMKDMB-NUGJNUBVSA-N
MW447.58 g/mol
LogP6.08
Rot. Bonds6

About 2-phenylpropan-2-yl (2S)-1-[[(2S)-2-(1-benzofuran-2-yl)propanoyl]amino]-2-methylcyclohexane-1-carboxylate

2-phenylpropan-2-yl (2S)-1-[[(2S)-2-(1-benzofuran-2-yl)propanoyl]amino]-2-methylcyclohexane-1-carboxylate (PubChem CID 163424649) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is 2-phenylpropan-2-yl (2S)-1-[[(2S)-2-(1-benzofuran-2-yl)propanoyl]amino]-2-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-phenylpropan-2-yl (2S)-1-[[(2S)-2-(1-benzofuran-2-yl)propanoyl]amino]-2-methylcyclohexane-1-carboxylate
PubChem CID163424649
Molecular FormulaC28H33NO4
Molecular Weight447.58 g/mol
Exact Mass447.24
IUPAC Name2-phenylpropan-2-yl (2S)-1-[[(2S)-2-(1-benzofuran-2-yl)propanoyl]amino]-2-methylcyclohexane-1-carboxylate
SMILESC[C@H](C(=O)NC1(C(=O)OC(C)(C)c2ccccc2)CCCC[C@@H]1C)c1cc2ccccc2o1
InChIInChI=1S/C28H33NO4/c1-19-12-10-11-17-28(19,26(31)33-27(3,4)22-14-6-5-7-15-22)29-25(30)20(2)24-18-21-13-8-9-16-23(21)32-24/h5-9,13-16,18-20H,10-12,17H2,1-4H3,(H,29,30)/t19-,20-,28?/m0/s1
InChIKeyALKQLAVWQMKDMB-NUGJNUBVSA-N
XLogP6.08
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenylpropan-2-yl (2S)-1-[[(2S)-2-(1-benzofuran-2-yl)propanoyl]amino]-2-methylcyclohexane-1-carboxylate?
The IUPAC name of 2-phenylpropan-2-yl (2S)-1-[[(2S)-2-(1-benzofuran-2-yl)propanoyl]amino]-2-methylcyclohexane-1-carboxylate (CID 163424649) is 2-phenylpropan-2-yl (2S)-1-[[(2S)-2-(1-benzofuran-2-yl)propanoyl]amino]-2-methylcyclohexane-1-carboxylate.
What is the SMILES notation for 2-phenylpropan-2-yl (2S)-1-[[(2S)-2-(1-benzofuran-2-yl)propanoyl]amino]-2-methylcyclohexane-1-carboxylate?
The canonical SMILES for 2-phenylpropan-2-yl (2S)-1-[[(2S)-2-(1-benzofuran-2-yl)propanoyl]amino]-2-methylcyclohexane-1-carboxylate is C[C@H](C(=O)NC1(C(=O)OC(C)(C)c2ccccc2)CCCC[C@@H]1C)c1cc2ccccc2o1.
What is the InChIKey of 2-phenylpropan-2-yl (2S)-1-[[(2S)-2-(1-benzofuran-2-yl)propanoyl]amino]-2-methylcyclohexane-1-carboxylate?
The InChIKey is ALKQLAVWQMKDMB-NUGJNUBVSA-N. The full InChI is InChI=1S/C28H33NO4/c1-19-12-10-11-17-28(19,26(31)33-27(3,4)22-14-6-5-7-15-22)29-25(30)20(2)24-18-21-13-8-9-16-23(21)32-24/h5-9,13-16,18-20H,10-12,17H2,1-4H3,(H,29,30)/t19-,20-,28?/m0/s1.
What are the key properties of 2-phenylpropan-2-yl (2S)-1-[[(2S)-2-(1-benzofuran-2-yl)propanoyl]amino]-2-methylcyclohexane-1-carboxylate?
2-phenylpropan-2-yl (2S)-1-[[(2S)-2-(1-benzofuran-2-yl)propanoyl]amino]-2-methylcyclohexane-1-carboxylate has a molecular weight of 447.58 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropan-2-yl (2S)-1-[[(2S)-2-(1-benzofuran-2-yl)propanoyl]amino]-2-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 163424649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).