(2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide

C26H33N5O4S2 — CID 122436180

IUPAC(2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide
SMILESCC(C)CN(Cc1csc(C(C)C)n1)C(=O)[C@H](Cc1cncn1C)NS(=O)(=O)c1ccc2occc2c1
InChIInChI=1S/C26H33N5O4S2/c1-17(2)13-31(14-20-15-36-25(28-20)18(3)4)26(32)23(11-21-12-27-16-30(21)5)29-37(33,34)22-6-7-24-19(10-22)8-9-35-24/h6-10,12,15-18,23,29H,11,13-14H2,1-5H3/t23-/m0/s1
InChIKeyMFIUVEBROWSGAK-QHCPKHFHSA-N
MW543.72 g/mol
LogP4.32
Rot. Bonds11

About (2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide

(2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide (PubChem CID 122436180) has the molecular formula C26H33N5O4S2 and a molecular weight of 543.72 g/mol. Its IUPAC name is (2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide
PubChem CID122436180
Molecular FormulaC26H33N5O4S2
Molecular Weight543.72 g/mol
Exact Mass543.20
IUPAC Name(2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide
SMILESCC(C)CN(Cc1csc(C(C)C)n1)C(=O)[C@H](Cc1cncn1C)NS(=O)(=O)c1ccc2occc2c1
InChIInChI=1S/C26H33N5O4S2/c1-17(2)13-31(14-20-15-36-25(28-20)18(3)4)26(32)23(11-21-12-27-16-30(21)5)29-37(33,34)22-6-7-24-19(10-22)8-9-35-24/h6-10,12,15-18,23,29H,11,13-14H2,1-5H3/t23-/m0/s1
InChIKeyMFIUVEBROWSGAK-QHCPKHFHSA-N
XLogP4.32
TPSA110.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.72
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide?
The IUPAC name of (2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide (CID 122436180) is (2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide.
What is the SMILES notation for (2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide?
The canonical SMILES for (2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide is CC(C)CN(Cc1csc(C(C)C)n1)C(=O)[C@H](Cc1cncn1C)NS(=O)(=O)c1ccc2occc2c1.
What is the InChIKey of (2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide?
The InChIKey is MFIUVEBROWSGAK-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H33N5O4S2/c1-17(2)13-31(14-20-15-36-25(28-20)18(3)4)26(32)23(11-21-12-27-16-30(21)5)29-37(33,34)22-6-7-24-19(10-22)8-9-35-24/h6-10,12,15-18,23,29H,11,13-14H2,1-5H3/t23-/m0/s1.
What are the key properties of (2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide?
(2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide has a molecular weight of 543.72 g/mol, XLogP of 4.32, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide is sourced from PubChem (CID 122436180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).