N-[(2S)-1-[[(2S)-3-[(2-cyanophenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

C26H30N4O5S2 — CID 59008269

IUPACN-[(2S)-1-[[(2S)-3-[(2-cyanophenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC[C@H](O)CN(C)S(=O)(=O)c1ccccc1C#N
InChIInChI=1S/C26H30N4O5S2/c1-17(2)12-21(29-26(33)23-13-18-8-4-6-10-22(18)36-23)25(32)28-15-20(31)16-30(3)37(34,35)24-11-7-5-9-19(24)14-27/h4-11,13,17,20-21,31H,12,15-16H2,1-3H3,(H,28,32)(H,29,33)/t20-,21-/m0/s1
InChIKeyNIBNLGSDVZRLRA-SFTDATJTSA-N
MW542.68 g/mol
LogP2.72
Rot. Bonds11

About N-[(2S)-1-[[(2S)-3-[(2-cyanophenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

N-[(2S)-1-[[(2S)-3-[(2-cyanophenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 59008269) has the molecular formula C26H30N4O5S2 and a molecular weight of 542.68 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-3-[(2-cyanophenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-3-[(2-cyanophenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID59008269
Molecular FormulaC26H30N4O5S2
Molecular Weight542.68 g/mol
Exact Mass542.17
IUPAC NameN-[(2S)-1-[[(2S)-3-[(2-cyanophenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC[C@H](O)CN(C)S(=O)(=O)c1ccccc1C#N
InChIInChI=1S/C26H30N4O5S2/c1-17(2)12-21(29-26(33)23-13-18-8-4-6-10-22(18)36-23)25(32)28-15-20(31)16-30(3)37(34,35)24-11-7-5-9-19(24)14-27/h4-11,13,17,20-21,31H,12,15-16H2,1-3H3,(H,28,32)(H,29,33)/t20-,21-/m0/s1
InChIKeyNIBNLGSDVZRLRA-SFTDATJTSA-N
XLogP2.72
TPSA139.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[[(2S)-3-[(2-cyanophenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-3-[(2-cyanophenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-3-[(2-cyanophenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (CID 59008269) is N-[(2S)-1-[[(2S)-3-[(2-cyanophenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-3-[(2-cyanophenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-3-[(2-cyanophenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC[C@H](O)CN(C)S(=O)(=O)c1ccccc1C#N.
What is the InChIKey of N-[(2S)-1-[[(2S)-3-[(2-cyanophenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is NIBNLGSDVZRLRA-SFTDATJTSA-N. The full InChI is InChI=1S/C26H30N4O5S2/c1-17(2)12-21(29-26(33)23-13-18-8-4-6-10-22(18)36-23)25(32)28-15-20(31)16-30(3)37(34,35)24-11-7-5-9-19(24)14-27/h4-11,13,17,20-21,31H,12,15-16H2,1-3H3,(H,28,32)(H,29,33)/t20-,21-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-3-[(2-cyanophenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
N-[(2S)-1-[[(2S)-3-[(2-cyanophenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 542.68 g/mol, XLogP of 2.72, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-3-[(2-cyanophenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 59008269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).