N-[(2S)-1-oxo-1-[[(2R)-1-phenylpropan-2-yl]amino]-5-piperidin-1-ylpentan-2-yl]-1-benzofuran-2-carboxamide

C28H35N3O3 — CID 72548585

IUPACN-[(2S)-1-oxo-1-[[(2R)-1-phenylpropan-2-yl]amino]-5-piperidin-1-ylpentan-2-yl]-1-benzofuran-2-carboxamide
SMILESC[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN1CCCCC1)NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C28H35N3O3/c1-21(19-22-11-4-2-5-12-22)29-27(32)24(14-10-18-31-16-8-3-9-17-31)30-28(33)26-20-23-13-6-7-15-25(23)34-26/h2,4-7,11-13,15,20-21,24H,3,8-10,14,16-19H2,1H3,(H,29,32)(H,30,33)/t21-,24+/m1/s1
InChIKeyHDYSFUUBJOUWDC-QPPBQGQZSA-N
MW461.61 g/mol
LogP4.54
Rot. Bonds10

About N-[(2S)-1-oxo-1-[[(2R)-1-phenylpropan-2-yl]amino]-5-piperidin-1-ylpentan-2-yl]-1-benzofuran-2-carboxamide

N-[(2S)-1-oxo-1-[[(2R)-1-phenylpropan-2-yl]amino]-5-piperidin-1-ylpentan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 72548585) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is N-[(2S)-1-oxo-1-[[(2R)-1-phenylpropan-2-yl]amino]-5-piperidin-1-ylpentan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-oxo-1-[[(2R)-1-phenylpropan-2-yl]amino]-5-piperidin-1-ylpentan-2-yl]-1-benzofuran-2-carboxamide
PubChem CID72548585
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC NameN-[(2S)-1-oxo-1-[[(2R)-1-phenylpropan-2-yl]amino]-5-piperidin-1-ylpentan-2-yl]-1-benzofuran-2-carboxamide
SMILESC[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN1CCCCC1)NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C28H35N3O3/c1-21(19-22-11-4-2-5-12-22)29-27(32)24(14-10-18-31-16-8-3-9-17-31)30-28(33)26-20-23-13-6-7-15-25(23)34-26/h2,4-7,11-13,15,20-21,24H,3,8-10,14,16-19H2,1H3,(H,29,32)(H,30,33)/t21-,24+/m1/s1
InChIKeyHDYSFUUBJOUWDC-QPPBQGQZSA-N
XLogP4.54
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2R)-1-phenylpropan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]-5-piperidin-1-ylpentanamide
CID 72548833
N-[(4S)-4-(1-benzofuran-2-carbonylamino)-5-oxo-5-(2-phenylethylamino)pentyl]-1-benzofuran-2-carboxamide
CID 141117128
1-(1-benzofuran-2-yl)-3-phenyl-2-piperidin-1-ylpropan-1-one
CID 3530712
N-(4-aminopentan-2-yl)-1-benzofuran-2-carboxamide
CID 113376830
2-amino-3-phenyl-N-(1-piperidin-1-ylpropan-2-yl)propanamide
CID 43695355
N-[(2R)-1-[(3S)-3-(2-methylsulfonylacetyl)piperidin-1-yl]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide
CID 92603923
methyl (2S)-2-(1-benzofuran-2-carbonylamino)-3-(4-methoxyphenyl)propanoate
CID 86655478
methyl 2-(1-benzofuran-2-carbonylamino)-3-hydroxypropanoate
CID 43405796
methyl (2S)-2-[[(2S)-6-(azepan-1-yl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate
CID 134157587
(2S)-2-amino-3-phenyl-N-(1-piperidin-1-ylpropan-2-yl)propanamide;dihydrochloride
CID 119851464
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 1-benzofuran-2-carboxylate
CID 7210580
N-[5-methyl-2-(3-oxooctan-4-ylamino)hex-1-en-3-yl]-1-benzofuran-2-carboxamide
CID 156865073

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-oxo-1-[[(2R)-1-phenylpropan-2-yl]amino]-5-piperidin-1-ylpentan-2-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(2S)-1-oxo-1-[[(2R)-1-phenylpropan-2-yl]amino]-5-piperidin-1-ylpentan-2-yl]-1-benzofuran-2-carboxamide (CID 72548585) is N-[(2S)-1-oxo-1-[[(2R)-1-phenylpropan-2-yl]amino]-5-piperidin-1-ylpentan-2-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-oxo-1-[[(2R)-1-phenylpropan-2-yl]amino]-5-piperidin-1-ylpentan-2-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(2S)-1-oxo-1-[[(2R)-1-phenylpropan-2-yl]amino]-5-piperidin-1-ylpentan-2-yl]-1-benzofuran-2-carboxamide is C[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN1CCCCC1)NC(=O)c1cc2ccccc2o1.
What is the InChIKey of N-[(2S)-1-oxo-1-[[(2R)-1-phenylpropan-2-yl]amino]-5-piperidin-1-ylpentan-2-yl]-1-benzofuran-2-carboxamide?
The InChIKey is HDYSFUUBJOUWDC-QPPBQGQZSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-21(19-22-11-4-2-5-12-22)29-27(32)24(14-10-18-31-16-8-3-9-17-31)30-28(33)26-20-23-13-6-7-15-25(23)34-26/h2,4-7,11-13,15,20-21,24H,3,8-10,14,16-19H2,1H3,(H,29,32)(H,30,33)/t21-,24+/m1/s1.
What are the key properties of N-[(2S)-1-oxo-1-[[(2R)-1-phenylpropan-2-yl]amino]-5-piperidin-1-ylpentan-2-yl]-1-benzofuran-2-carboxamide?
N-[(2S)-1-oxo-1-[[(2R)-1-phenylpropan-2-yl]amino]-5-piperidin-1-ylpentan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 461.61 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-oxo-1-[[(2R)-1-phenylpropan-2-yl]amino]-5-piperidin-1-ylpentan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 72548585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).