2-[6-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-(hydroxyamino)-3-pyridinyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide

C40H40FN9O5S3 — CID 131975584

IUPAC2-[6-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-(hydroxyamino)-3-pyridinyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESCN(C)CC[C@H](CSc1ccccc1)Nc1ncc(S(=O)(=O)NC(=O)c2cccc(N3CCc4cccc(C(=O)Nc5nc6ccc(F)cc6s5)c4C3)n2)cc1NO
InChIInChI=1S/C40H40FN9O5S3/c1-49(2)18-17-27(24-56-28-9-4-3-5-10-28)43-37-34(47-53)21-29(22-42-37)58(54,55)48-39(52)33-12-7-13-36(44-33)50-19-16-25-8-6-11-30(31(25)23-50)38(51)46-40-45-32-15-14-26(41)20-35(32)57-40/h3-15,20-22,27,47,53H,16-19,23-24H2,1-2H3,(H,42,43)(H,48,52)(H,45,46,51)/t27-/m1/s1
InChIKeyFPYZDYHFBBKUHC-HHHXNRCGSA-N
MW842.02 g/mol
LogP6.48
Rot. Bonds15

About 2-[6-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-(hydroxyamino)-3-pyridinyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide

2-[6-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-(hydroxyamino)-3-pyridinyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 131975584) has the molecular formula C40H40FN9O5S3 and a molecular weight of 842.02 g/mol. Its IUPAC name is 2-[6-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-(hydroxyamino)-3-pyridinyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

Compound Name2-[6-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-(hydroxyamino)-3-pyridinyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
PubChem CID131975584
Molecular FormulaC40H40FN9O5S3
Molecular Weight842.02 g/mol
Exact Mass841.23
IUPAC Name2-[6-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-(hydroxyamino)-3-pyridinyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESCN(C)CC[C@H](CSc1ccccc1)Nc1ncc(S(=O)(=O)NC(=O)c2cccc(N3CCc4cccc(C(=O)Nc5nc6ccc(F)cc6s5)c4C3)n2)cc1NO
InChIInChI=1S/C40H40FN9O5S3/c1-49(2)18-17-27(24-56-28-9-4-3-5-10-28)43-37-34(47-53)21-29(22-42-37)58(54,55)48-39(52)33-12-7-13-36(44-33)50-19-16-25-8-6-11-30(31(25)23-50)38(51)46-40-45-32-15-14-26(41)20-35(32)57-40/h3-15,20-22,27,47,53H,16-19,23-24H2,1-2H3,(H,42,43)(H,48,52)(H,45,46,51)/t27-/m1/s1
InChIKeyFPYZDYHFBBKUHC-HHHXNRCGSA-N
XLogP6.48
TPSA181.78 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.02
LogP ≤ 56.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[6-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-(hydroxyamino)-3-pyridinyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-(hydroxyamino)-3-pyridinyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The IUPAC name of 2-[6-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-(hydroxyamino)-3-pyridinyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 131975584) is 2-[6-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-(hydroxyamino)-3-pyridinyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide.
What is the SMILES notation for 2-[6-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-(hydroxyamino)-3-pyridinyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The canonical SMILES for 2-[6-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-(hydroxyamino)-3-pyridinyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is CN(C)CC[C@H](CSc1ccccc1)Nc1ncc(S(=O)(=O)NC(=O)c2cccc(N3CCc4cccc(C(=O)Nc5nc6ccc(F)cc6s5)c4C3)n2)cc1NO.
What is the InChIKey of 2-[6-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-(hydroxyamino)-3-pyridinyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The InChIKey is FPYZDYHFBBKUHC-HHHXNRCGSA-N. The full InChI is InChI=1S/C40H40FN9O5S3/c1-49(2)18-17-27(24-56-28-9-4-3-5-10-28)43-37-34(47-53)21-29(22-42-37)58(54,55)48-39(52)33-12-7-13-36(44-33)50-19-16-25-8-6-11-30(31(25)23-50)38(51)46-40-45-32-15-14-26(41)20-35(32)57-40/h3-15,20-22,27,47,53H,16-19,23-24H2,1-2H3,(H,42,43)(H,48,52)(H,45,46,51)/t27-/m1/s1.
What are the key properties of 2-[6-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-(hydroxyamino)-3-pyridinyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?
2-[6-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-(hydroxyamino)-3-pyridinyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 842.02 g/mol, XLogP of 6.48, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-(hydroxyamino)-3-pyridinyl]sulfonylcarbamoyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 131975584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).