hexyl (2S)-2-(1-benzothiophene-2-carbonylamino)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate

C34H45N3O4S — CID 44550728

IUPAChexyl (2S)-2-(1-benzothiophene-2-carbonylamino)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate
SMILESCCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1cc2ccccc2s1
InChIInChI=1S/C34H45N3O4S/c1-2-3-4-10-23-41-34(40)29(36-33(39)31-24-28-13-8-9-14-30(28)42-31)15-16-32(38)35-20-17-26-18-21-37(22-19-26)25-27-11-6-5-7-12-27/h5-9,11-14,24,26,29H,2-4,10,15-23,25H2,1H3,(H,35,38)(H,36,39)/t29-/m0/s1
InChIKeySDWSXUZGRDKRFJ-LJAQVGFWSA-N
MW591.82 g/mol
LogP6.32
Rot. Bonds16

About hexyl (2S)-2-(1-benzothiophene-2-carbonylamino)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate

hexyl (2S)-2-(1-benzothiophene-2-carbonylamino)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate (PubChem CID 44550728) has the molecular formula C34H45N3O4S and a molecular weight of 591.82 g/mol. Its IUPAC name is hexyl (2S)-2-(1-benzothiophene-2-carbonylamino)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate.

Molecular Properties

Compound Namehexyl (2S)-2-(1-benzothiophene-2-carbonylamino)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate
PubChem CID44550728
Molecular FormulaC34H45N3O4S
Molecular Weight591.82 g/mol
Exact Mass591.31
IUPAC Namehexyl (2S)-2-(1-benzothiophene-2-carbonylamino)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate
SMILESCCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1cc2ccccc2s1
InChIInChI=1S/C34H45N3O4S/c1-2-3-4-10-23-41-34(40)29(36-33(39)31-24-28-13-8-9-14-30(28)42-31)15-16-32(38)35-20-17-26-18-21-37(22-19-26)25-27-11-6-5-7-12-27/h5-9,11-14,24,26,29H,2-4,10,15-23,25H2,1H3,(H,35,38)(H,36,39)/t29-/m0/s1
InChIKeySDWSXUZGRDKRFJ-LJAQVGFWSA-N
XLogP6.32
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.82
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-N-[1-[[(2R)-1-[2-[1-(oxan-4-ylmethyl)piperidin-4-yl]ethoxy]-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 11239162
N-[1-[[(2R)-1-[2-[1-(oxan-4-yl)piperidin-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 23625325
N-[1-[[(2R)-1-[[3-[4-(oxan-4-ylmethyl)piperazin-1-yl]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 23626568
N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 23626743
N-[1-[[(2R)-1-[[1-(oxan-4-yl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 23626744
(2S)-2-(1-benzothiophen-2-ylformamido)-4-methyl-N-(4-oxooxan-3-yl)pentanamide
CID 23648443
N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide
CID 10166998
N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 10281234
N-[1-[[(2R)-1-[[3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 23626412
N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 46236387
6-methyl-N-[1-[[(2S)-5-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 46236796
6-methyl-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methoxy]-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 46237037

Frequently Asked Questions

What is the IUPAC name of hexyl (2S)-2-(1-benzothiophene-2-carbonylamino)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate?
The IUPAC name of hexyl (2S)-2-(1-benzothiophene-2-carbonylamino)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate (CID 44550728) is hexyl (2S)-2-(1-benzothiophene-2-carbonylamino)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate.
What is the SMILES notation for hexyl (2S)-2-(1-benzothiophene-2-carbonylamino)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate?
The canonical SMILES for hexyl (2S)-2-(1-benzothiophene-2-carbonylamino)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate is CCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1cc2ccccc2s1.
What is the InChIKey of hexyl (2S)-2-(1-benzothiophene-2-carbonylamino)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate?
The InChIKey is SDWSXUZGRDKRFJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H45N3O4S/c1-2-3-4-10-23-41-34(40)29(36-33(39)31-24-28-13-8-9-14-30(28)42-31)15-16-32(38)35-20-17-26-18-21-37(22-19-26)25-27-11-6-5-7-12-27/h5-9,11-14,24,26,29H,2-4,10,15-23,25H2,1H3,(H,35,38)(H,36,39)/t29-/m0/s1.
What are the key properties of hexyl (2S)-2-(1-benzothiophene-2-carbonylamino)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate?
hexyl (2S)-2-(1-benzothiophene-2-carbonylamino)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate has a molecular weight of 591.82 g/mol, XLogP of 6.32, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (2S)-2-(1-benzothiophene-2-carbonylamino)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate is sourced from PubChem (CID 44550728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).