N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-(4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide

C30H38N4O5S2 — CID 10232369

IUPACN-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-(4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1CCN(S(=O)(=O)c2ccc(OC3CCNCC3)cc2)C1
InChIInChI=1S/C30H38N4O5S2/c1-20(2)17-26(33-30(36)28-18-21-5-3-4-6-27(21)40-28)29(35)32-22-13-16-34(19-22)41(37,38)25-9-7-23(8-10-25)39-24-11-14-31-15-12-24/h3-10,18,20,22,24,26,31H,11-17,19H2,1-2H3,(H,32,35)(H,33,36)/t22-,26-/m0/s1
InChIKeyDENDEBSWOOOKIF-NVQXNPDNSA-N
MW598.79 g/mol
LogP3.76
Rot. Bonds10

About N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-(4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide

N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-(4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 10232369) has the molecular formula C30H38N4O5S2 and a molecular weight of 598.79 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-(4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-(4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID10232369
Molecular FormulaC30H38N4O5S2
Molecular Weight598.79 g/mol
Exact Mass598.23
IUPAC NameN-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-(4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1CCN(S(=O)(=O)c2ccc(OC3CCNCC3)cc2)C1
InChIInChI=1S/C30H38N4O5S2/c1-20(2)17-26(33-30(36)28-18-21-5-3-4-6-27(21)40-28)29(35)32-22-13-16-34(19-22)41(37,38)25-9-7-23(8-10-25)39-24-11-14-31-15-12-24/h3-10,18,20,22,24,26,31H,11-17,19H2,1-2H3,(H,32,35)(H,33,36)/t22-,26-/m0/s1
InChIKeyDENDEBSWOOOKIF-NVQXNPDNSA-N
XLogP3.76
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.79
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-(4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-(4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide (CID 10232369) is N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-(4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-(4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-(4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1CCN(S(=O)(=O)c2ccc(OC3CCNCC3)cc2)C1.
What is the InChIKey of N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-(4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is DENDEBSWOOOKIF-NVQXNPDNSA-N. The full InChI is InChI=1S/C30H38N4O5S2/c1-20(2)17-26(33-30(36)28-18-21-5-3-4-6-27(21)40-28)29(35)32-22-13-16-34(19-22)41(37,38)25-9-7-23(8-10-25)39-24-11-14-31-15-12-24/h3-10,18,20,22,24,26,31H,11-17,19H2,1-2H3,(H,32,35)(H,33,36)/t22-,26-/m0/s1.
What are the key properties of N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-(4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide?
N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-(4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 598.79 g/mol, XLogP of 3.76, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-(4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 10232369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).