(2S)-N-(1-benzofuran-5-ylmethyl)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide

C28H30N4O5S — CID 58276851

IUPAC(2S)-N-(1-benzofuran-5-ylmethyl)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide
SMILESCC(C)CN(Cc1ccc2occc2c1)C(=O)[C@H](Cc1cncn1C)NS(=O)(=O)c1ccc2occc2c1
InChIInChI=1S/C28H30N4O5S/c1-19(2)16-32(17-20-4-6-26-21(12-20)8-10-36-26)28(33)25(14-23-15-29-18-31(23)3)30-38(34,35)24-5-7-27-22(13-24)9-11-37-27/h4-13,15,18-19,25,30H,14,16-17H2,1-3H3/t25-/m0/s1
InChIKeyNYGDVMBOJRFITG-VWLOTQADSA-N
MW534.64 g/mol
LogP4.49
Rot. Bonds10

About (2S)-N-(1-benzofuran-5-ylmethyl)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide

(2S)-N-(1-benzofuran-5-ylmethyl)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide (PubChem CID 58276851) has the molecular formula C28H30N4O5S and a molecular weight of 534.64 g/mol. Its IUPAC name is (2S)-N-(1-benzofuran-5-ylmethyl)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-N-(1-benzofuran-5-ylmethyl)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide
PubChem CID58276851
Molecular FormulaC28H30N4O5S
Molecular Weight534.64 g/mol
Exact Mass534.19
IUPAC Name(2S)-N-(1-benzofuran-5-ylmethyl)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide
SMILESCC(C)CN(Cc1ccc2occc2c1)C(=O)[C@H](Cc1cncn1C)NS(=O)(=O)c1ccc2occc2c1
InChIInChI=1S/C28H30N4O5S/c1-19(2)16-32(17-20-4-6-26-21(12-20)8-10-36-26)28(33)25(14-23-15-29-18-31(23)3)30-38(34,35)24-5-7-27-22(13-24)9-11-37-27/h4-13,15,18-19,25,30H,14,16-17H2,1-3H3/t25-/m0/s1
InChIKeyNYGDVMBOJRFITG-VWLOTQADSA-N
XLogP4.49
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-benzofuran-5-ylmethyl)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide?
The IUPAC name of (2S)-N-(1-benzofuran-5-ylmethyl)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide (CID 58276851) is (2S)-N-(1-benzofuran-5-ylmethyl)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2S)-N-(1-benzofuran-5-ylmethyl)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2S)-N-(1-benzofuran-5-ylmethyl)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide is CC(C)CN(Cc1ccc2occc2c1)C(=O)[C@H](Cc1cncn1C)NS(=O)(=O)c1ccc2occc2c1.
What is the InChIKey of (2S)-N-(1-benzofuran-5-ylmethyl)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide?
The InChIKey is NYGDVMBOJRFITG-VWLOTQADSA-N. The full InChI is InChI=1S/C28H30N4O5S/c1-19(2)16-32(17-20-4-6-26-21(12-20)8-10-36-26)28(33)25(14-23-15-29-18-31(23)3)30-38(34,35)24-5-7-27-22(13-24)9-11-37-27/h4-13,15,18-19,25,30H,14,16-17H2,1-3H3/t25-/m0/s1.
What are the key properties of (2S)-N-(1-benzofuran-5-ylmethyl)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide?
(2S)-N-(1-benzofuran-5-ylmethyl)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide has a molecular weight of 534.64 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-benzofuran-5-ylmethyl)-2-(1-benzofuran-5-ylsulfonylamino)-3-(3-methylimidazol-4-yl)-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 58276851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).