N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide

C24H28N4O6S — CID 10673009

IUPACN-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H](C)C(=O)CNS(=O)(=O)c1ccccn1
InChIInChI=1S/C24H28N4O6S/c1-15(2)12-18(28-24(31)21-13-17-8-4-5-9-20(17)34-21)23(30)27-16(3)19(29)14-26-35(32,33)22-10-6-7-11-25-22/h4-11,13,15-16,18,26H,12,14H2,1-3H3,(H,27,30)(H,28,31)/t16-,18-/m0/s1
InChIKeyAJAZMOFONMJGNP-WMZOPIPTSA-N
MW500.58 g/mol
LogP2.02
Rot. Bonds11

About N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide

N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 10673009) has the molecular formula C24H28N4O6S and a molecular weight of 500.58 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide
PubChem CID10673009
Molecular FormulaC24H28N4O6S
Molecular Weight500.58 g/mol
Exact Mass500.17
IUPAC NameN-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H](C)C(=O)CNS(=O)(=O)c1ccccn1
InChIInChI=1S/C24H28N4O6S/c1-15(2)12-18(28-24(31)21-13-17-8-4-5-9-20(17)34-21)23(30)27-16(3)19(29)14-26-35(32,33)22-10-6-7-11-25-22/h4-11,13,15-16,18,26H,12,14H2,1-3H3,(H,27,30)(H,28,31)/t16-,18-/m0/s1
InChIKeyAJAZMOFONMJGNP-WMZOPIPTSA-N
XLogP2.02
TPSA147.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 52.02
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-[[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide (CID 10673009) is N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H](C)C(=O)CNS(=O)(=O)c1ccccn1.
What is the InChIKey of N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide?
The InChIKey is AJAZMOFONMJGNP-WMZOPIPTSA-N. The full InChI is InChI=1S/C24H28N4O6S/c1-15(2)12-18(28-24(31)21-13-17-8-4-5-9-20(17)34-21)23(30)27-16(3)19(29)14-26-35(32,33)22-10-6-7-11-25-22/h4-11,13,15-16,18,26H,12,14H2,1-3H3,(H,27,30)(H,28,31)/t16-,18-/m0/s1.
What are the key properties of N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide?
N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 500.58 g/mol, XLogP of 2.02, 11 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-[[(2S)-3-oxo-4-(pyridin-2-ylsulfonylamino)butan-2-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 10673009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).