N-[1-[[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

C27H31N3O4S — CID 23625948

IUPACN-[1-[[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCO)CCCC1)c1cc2ccccc2s1
InChIInChI=1S/C27H31N3O4S/c31-16-8-15-28-24(32)21(17-19-9-2-1-3-10-19)29-26(34)27(13-6-7-14-27)30-25(33)23-18-20-11-4-5-12-22(20)35-23/h1-5,9-12,18,21,31H,6-8,13-17H2,(H,28,32)(H,29,34)(H,30,33)/t21-/m1/s1
InChIKeyXPKBOOVQBLWWNZ-OAQYLSRUSA-N
MW493.63 g/mol
LogP3.17
Rot. Bonds10

About N-[1-[[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

N-[1-[[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (PubChem CID 23625948) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-[1-[[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
PubChem CID23625948
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC NameN-[1-[[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCO)CCCC1)c1cc2ccccc2s1
InChIInChI=1S/C27H31N3O4S/c31-16-8-15-28-24(32)21(17-19-9-2-1-3-10-19)29-26(34)27(13-6-7-14-27)30-25(33)23-18-20-11-4-5-12-22(20)35-23/h1-5,9-12,18,21,31H,6-8,13-17H2,(H,28,32)(H,29,34)(H,30,33)/t21-/m1/s1
InChIKeyXPKBOOVQBLWWNZ-OAQYLSRUSA-N
XLogP3.17
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[[(2R)-1-oxo-3-phenyl-1-(3-thiomorpholin-4-ylpropylamino)propan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 23625950
N-[1-[[(2R)-1-[[3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 23626569
N-[1-[[(2R)-1-[[(1S,3R)-3-[(2-aminocyclohexyl)carbamoyl]cyclopentyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 10189665
ethane;N-[1-(2-hydroxyethylcarbamoyl)cyclohexyl]-1-benzothiophene-2-carboxamide;methylsulfanylethane
CID 143504615
N-[1-(2-hydroxyethylcarbamoyl)cyclohexyl]-1-benzothiophene-2-carboxamide;methane;methylsulfanylethane
CID 143504790
benzene;methyl 2-[[1-(1-benzothiophene-2-carbonylamino)cyclohexanecarbonyl]amino]acetate
CID 143504673
6-methyl-N-[1-[[(2R)-1-[[1-[(4-methyloxan-4-yl)methyl]piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 46224478
N-methyl-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide
CID 23625471
2-(1-benzothiophene-2-carbonylamino)-3-phenylpropanoic acid
CID 70557372
phenyl 2-[[1-(1-benzothiophene-2-carbonylamino)cyclohexanecarbonyl]amino]acetate
CID 24738023
6-fluoro-N-[1-[[1-[[(1R)-2-(oxan-4-yl)-1-piperidin-4-ylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 91414168
N-[(2R)-1-[[2-(1-benzothiophene-2-carbonylamino)-3-(2-hydroxyprop-2-enylamino)-3-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
CID 143993329

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-[[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (CID 23625948) is N-[1-[[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-[[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCO)CCCC1)c1cc2ccccc2s1.
What is the InChIKey of N-[1-[[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The InChIKey is XPKBOOVQBLWWNZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H31N3O4S/c31-16-8-15-28-24(32)21(17-19-9-2-1-3-10-19)29-26(34)27(13-6-7-14-27)30-25(33)23-18-20-11-4-5-12-22(20)35-23/h1-5,9-12,18,21,31H,6-8,13-17H2,(H,28,32)(H,29,34)(H,30,33)/t21-/m1/s1.
What are the key properties of N-[1-[[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
N-[1-[[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide has a molecular weight of 493.63 g/mol, XLogP of 3.17, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 23625948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).