N-[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-3-methylbutanoyl]amino]-3-methylbutyl]-1-benzofuran-2-carboxamide

C26H33N3O5S — CID 11949418

IUPACN-[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-3-methylbutanoyl]amino]-3-methylbutyl]-1-benzofuran-2-carboxamide
SMILESCC(C)[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N[C@H](CNC(=O)c1cc2ccccc2o1)C(C)C
InChIInChI=1S/C26H33N3O5S/c1-17(2)21(15-27-25(30)23-14-20-12-8-9-13-22(20)34-23)28-26(31)24(18(3)4)29-35(32,33)16-19-10-6-5-7-11-19/h5-14,17-18,21,24,29H,15-16H2,1-4H3,(H,27,30)(H,28,31)/t21-,24+/m1/s1
InChIKeyNXEIWZDMVPTFRG-QPPBQGQZSA-N
MW499.63 g/mol
LogP3.45
Rot. Bonds11

About N-[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-3-methylbutanoyl]amino]-3-methylbutyl]-1-benzofuran-2-carboxamide

N-[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-3-methylbutanoyl]amino]-3-methylbutyl]-1-benzofuran-2-carboxamide (PubChem CID 11949418) has the molecular formula C26H33N3O5S and a molecular weight of 499.63 g/mol. Its IUPAC name is N-[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-3-methylbutanoyl]amino]-3-methylbutyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-3-methylbutanoyl]amino]-3-methylbutyl]-1-benzofuran-2-carboxamide
PubChem CID11949418
Molecular FormulaC26H33N3O5S
Molecular Weight499.63 g/mol
Exact Mass499.21
IUPAC NameN-[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-3-methylbutanoyl]amino]-3-methylbutyl]-1-benzofuran-2-carboxamide
SMILESCC(C)[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N[C@H](CNC(=O)c1cc2ccccc2o1)C(C)C
InChIInChI=1S/C26H33N3O5S/c1-17(2)21(15-27-25(30)23-14-20-12-8-9-13-22(20)34-23)28-26(31)24(18(3)4)29-35(32,33)16-19-10-6-5-7-11-19/h5-14,17-18,21,24,29H,15-16H2,1-4H3,(H,27,30)(H,28,31)/t21-,24+/m1/s1
InChIKeyNXEIWZDMVPTFRG-QPPBQGQZSA-N
XLogP3.45
TPSA117.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-3-methylbutanoyl]amino]-3-methylbutyl]-1-benzofuran-2-carboxamide with MolForge

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Related Compounds

tert-butyl N-[1-[[(2S)-1-(1-benzofuran-2-carbonylamino)-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91397570
N-[(2S)-1-[(2-amino-3-methylbutanoyl)amino]-3-methylbutan-2-yl]-1-benzofuran-2-carboxamide
CID 69482973
N-(2-chloropropyl)-1-benzofuran-2-carboxamide
CID 114296217
N-[(2R)-2-phenylpropyl]-1-benzofuran-2-carboxamide
CID 9302248
N-[(2R)-2-amino-3-methylbutyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 69484472
N-(2-aminopropyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 69484360
N-(1-hydroxy-4-methylpentan-3-yl)-1-benzofuran-2-carboxamide
CID 103751093
N-(4-amino-2-methylbutyl)-1-benzofuran-2-carboxamide
CID 66089049
N-[(2S)-2-amino-2-phenylethyl]-1-benzofuran-2-carboxamide
CID 150997977
N-[(2R)-2-(ethylamino)propyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 120654614
N-(4-bromo-2-methylbutyl)-1-benzofuran-2-carboxamide
CID 113276116
N-[2-(2-hydroxyethyl)-4-methylpentyl]-1-benzofuran-2-carboxamide
CID 111662507

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-3-methylbutanoyl]amino]-3-methylbutyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-3-methylbutanoyl]amino]-3-methylbutyl]-1-benzofuran-2-carboxamide (CID 11949418) is N-[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-3-methylbutanoyl]amino]-3-methylbutyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-3-methylbutanoyl]amino]-3-methylbutyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-3-methylbutanoyl]amino]-3-methylbutyl]-1-benzofuran-2-carboxamide is CC(C)[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N[C@H](CNC(=O)c1cc2ccccc2o1)C(C)C.
What is the InChIKey of N-[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-3-methylbutanoyl]amino]-3-methylbutyl]-1-benzofuran-2-carboxamide?
The InChIKey is NXEIWZDMVPTFRG-QPPBQGQZSA-N. The full InChI is InChI=1S/C26H33N3O5S/c1-17(2)21(15-27-25(30)23-14-20-12-8-9-13-22(20)34-23)28-26(31)24(18(3)4)29-35(32,33)16-19-10-6-5-7-11-19/h5-14,17-18,21,24,29H,15-16H2,1-4H3,(H,27,30)(H,28,31)/t21-,24+/m1/s1.
What are the key properties of N-[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-3-methylbutanoyl]amino]-3-methylbutyl]-1-benzofuran-2-carboxamide?
N-[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-3-methylbutanoyl]amino]-3-methylbutyl]-1-benzofuran-2-carboxamide has a molecular weight of 499.63 g/mol, XLogP of 3.45, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-3-methylbutanoyl]amino]-3-methylbutyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 11949418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).