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

C28H37N5O4S2 — CID 58276839

IUPAC(2S)-2-[1-benzofuran-5-ylsulfonyl-[(2,5-dimethylpyrazol-3-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide
SMILESCc1cc(CN([C@@H](C)C(=O)N(Cc2csc(C(C)C)n2)CC(C)C)S(=O)(=O)c2ccc3occc3c2)n(C)n1
InChIInChI=1S/C28H37N5O4S2/c1-18(2)14-32(15-23-17-38-27(29-23)19(3)4)28(34)21(6)33(16-24-12-20(5)30-31(24)7)39(35,36)25-8-9-26-22(13-25)10-11-37-26/h8-13,17-19,21H,14-16H2,1-7H3/t21-/m0/s1
InChIKeyYJIGOYXZFMPQPT-NRFANRHFSA-N
MW571.77 g/mol
LogP5.32
Rot. Bonds11

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

(2S)-2-[1-benzofuran-5-ylsulfonyl-[(2,5-dimethylpyrazol-3-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide (PubChem CID 58276839) has the molecular formula C28H37N5O4S2 and a molecular weight of 571.77 g/mol. Its IUPAC name is (2S)-2-[1-benzofuran-5-ylsulfonyl-[(2,5-dimethylpyrazol-3-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-[(2,5-dimethylpyrazol-3-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide
PubChem CID58276839
Molecular FormulaC28H37N5O4S2
Molecular Weight571.77 g/mol
Exact Mass571.23
IUPAC Name(2S)-2-[1-benzofuran-5-ylsulfonyl-[(2,5-dimethylpyrazol-3-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide
SMILESCc1cc(CN([C@@H](C)C(=O)N(Cc2csc(C(C)C)n2)CC(C)C)S(=O)(=O)c2ccc3occc3c2)n(C)n1
InChIInChI=1S/C28H37N5O4S2/c1-18(2)14-32(15-23-17-38-27(29-23)19(3)4)28(34)21(6)33(16-24-12-20(5)30-31(24)7)39(35,36)25-8-9-26-22(13-25)10-11-37-26/h8-13,17-19,21H,14-16H2,1-7H3/t21-/m0/s1
InChIKeyYJIGOYXZFMPQPT-NRFANRHFSA-N
XLogP5.32
TPSA101.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.77
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[1-benzofuran-5-ylsulfonyl-[(2,5-dimethylpyrazol-3-yl)methyl]amino]-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-ylsulfonyl-[(2,5-dimethylpyrazol-3-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-[(2,5-dimethylpyrazol-3-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide (CID 58276839) is (2S)-2-[1-benzofuran-5-ylsulfonyl-[(2,5-dimethylpyrazol-3-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-[(2,5-dimethylpyrazol-3-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-[(2,5-dimethylpyrazol-3-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide is Cc1cc(CN([C@@H](C)C(=O)N(Cc2csc(C(C)C)n2)CC(C)C)S(=O)(=O)c2ccc3occc3c2)n(C)n1.
What is the InChIKey of (2S)-2-[1-benzofuran-5-ylsulfonyl-[(2,5-dimethylpyrazol-3-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide?
The InChIKey is YJIGOYXZFMPQPT-NRFANRHFSA-N. The full InChI is InChI=1S/C28H37N5O4S2/c1-18(2)14-32(15-23-17-38-27(29-23)19(3)4)28(34)21(6)33(16-24-12-20(5)30-31(24)7)39(35,36)25-8-9-26-22(13-25)10-11-37-26/h8-13,17-19,21H,14-16H2,1-7H3/t21-/m0/s1.
What are the key properties of (2S)-2-[1-benzofuran-5-ylsulfonyl-[(2,5-dimethylpyrazol-3-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide?
(2S)-2-[1-benzofuran-5-ylsulfonyl-[(2,5-dimethylpyrazol-3-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 5.32, 11 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-[(2,5-dimethylpyrazol-3-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide is sourced from PubChem (CID 58276839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).