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

C27H35N5O4S2 — CID 155119583

IUPAC(2S)-2-[1-benzofuran-5-ylsulfonyl-[(5-methyl-1H-pyrazol-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[nH]1
InChIInChI=1S/C27H35N5O4S2/c1-17(2)13-31(14-23-16-37-26(28-23)18(3)4)27(33)20(6)32(15-22-11-19(5)29-30-22)38(34,35)24-7-8-25-21(12-24)9-10-36-25/h7-12,16-18,20H,13-15H2,1-6H3,(H,29,30)/t20-/m0/s1
InChIKeyZZLBYCUVROGHBB-FQEVSTJZSA-N
MW557.74 g/mol
LogP5.31
Rot. Bonds11

About (2S)-2-[1-benzofuran-5-ylsulfonyl-[(5-methyl-1H-pyrazol-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-[(5-methyl-1H-pyrazol-3-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide (PubChem CID 155119583) has the molecular formula C27H35N5O4S2 and a molecular weight of 557.74 g/mol. Its IUPAC name is (2S)-2-[1-benzofuran-5-ylsulfonyl-[(5-methyl-1H-pyrazol-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-[(5-methyl-1H-pyrazol-3-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide
PubChem CID155119583
Molecular FormulaC27H35N5O4S2
Molecular Weight557.74 g/mol
Exact Mass557.21
IUPAC Name(2S)-2-[1-benzofuran-5-ylsulfonyl-[(5-methyl-1H-pyrazol-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[nH]1
InChIInChI=1S/C27H35N5O4S2/c1-17(2)13-31(14-23-16-37-26(28-23)18(3)4)27(33)20(6)32(15-22-11-19(5)29-30-22)38(34,35)24-7-8-25-21(12-24)9-10-36-25/h7-12,16-18,20H,13-15H2,1-6H3,(H,29,30)/t20-/m0/s1
InChIKeyZZLBYCUVROGHBB-FQEVSTJZSA-N
XLogP5.31
TPSA112.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.74
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[1-benzofuran-5-ylsulfonyl-[(5-methyl-1H-pyrazol-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-[(5-methyl-1H-pyrazol-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-[(5-methyl-1H-pyrazol-3-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide (CID 155119583) is (2S)-2-[1-benzofuran-5-ylsulfonyl-[(5-methyl-1H-pyrazol-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-[(5-methyl-1H-pyrazol-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-[(5-methyl-1H-pyrazol-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[nH]1.
What is the InChIKey of (2S)-2-[1-benzofuran-5-ylsulfonyl-[(5-methyl-1H-pyrazol-3-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide?
The InChIKey is ZZLBYCUVROGHBB-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H35N5O4S2/c1-17(2)13-31(14-23-16-37-26(28-23)18(3)4)27(33)20(6)32(15-22-11-19(5)29-30-22)38(34,35)24-7-8-25-21(12-24)9-10-36-25/h7-12,16-18,20H,13-15H2,1-6H3,(H,29,30)/t20-/m0/s1.
What are the key properties of (2S)-2-[1-benzofuran-5-ylsulfonyl-[(5-methyl-1H-pyrazol-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-[(5-methyl-1H-pyrazol-3-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide has a molecular weight of 557.74 g/mol, XLogP of 5.31, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-benzofuran-5-ylsulfonyl-[(5-methyl-1H-pyrazol-3-yl)methyl]amino]-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide is sourced from PubChem (CID 155119583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).