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

C28H37N5O4S2 — CID 122436186

IUPAC(2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide
SMILESCCn1cncc1CN([C@@H](C)C(=O)N(Cc1csc(C(C)C)n1)CC(C)C)S(=O)(=O)c1ccc2occc2c1
InChIInChI=1S/C28H37N5O4S2/c1-7-31-18-29-13-24(31)16-33(39(35,36)25-8-9-26-22(12-25)10-11-37-26)21(6)28(34)32(14-19(2)3)15-23-17-38-27(30-23)20(4)5/h8-13,17-21H,7,14-16H2,1-6H3/t21-/m0/s1
InChIKeyHMBZFAYOIXEMLO-NRFANRHFSA-N
MW571.77 g/mol
LogP5.49
Rot. Bonds12

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

(2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide (PubChem CID 122436186) has the molecular formula C28H37N5O4S2 and a molecular weight of 571.77 g/mol. Its IUPAC name is (2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide
PubChem CID122436186
Molecular FormulaC28H37N5O4S2
Molecular Weight571.77 g/mol
Exact Mass571.23
IUPAC Name(2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide
SMILESCCn1cncc1CN([C@@H](C)C(=O)N(Cc1csc(C(C)C)n1)CC(C)C)S(=O)(=O)c1ccc2occc2c1
InChIInChI=1S/C28H37N5O4S2/c1-7-31-18-29-13-24(31)16-33(39(35,36)25-8-9-26-22(12-25)10-11-37-26)21(6)28(34)32(14-19(2)3)15-23-17-38-27(30-23)20(4)5/h8-13,17-21H,7,14-16H2,1-6H3/t21-/m0/s1
InChIKeyHMBZFAYOIXEMLO-NRFANRHFSA-N
XLogP5.49
TPSA101.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.77
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide?
The IUPAC name of (2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide (CID 122436186) is (2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-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-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide?
The canonical SMILES for (2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide is CCn1cncc1CN([C@@H](C)C(=O)N(Cc1csc(C(C)C)n1)CC(C)C)S(=O)(=O)c1ccc2occc2c1.
What is the InChIKey of (2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide?
The InChIKey is HMBZFAYOIXEMLO-NRFANRHFSA-N. The full InChI is InChI=1S/C28H37N5O4S2/c1-7-31-18-29-13-24(31)16-33(39(35,36)25-8-9-26-22(12-25)10-11-37-26)21(6)28(34)32(14-19(2)3)15-23-17-38-27(30-23)20(4)5/h8-13,17-21H,7,14-16H2,1-6H3/t21-/m0/s1.
What are the key properties of (2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide?
(2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide has a molecular weight of 571.77 g/mol, XLogP of 5.49, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-benzofuran-5-ylsulfonyl-[(3-ethylimidazol-4-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide is sourced from PubChem (CID 122436186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).