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

C28H42N4O4S — CID 58276962

IUPAC(2S)-2-[1-benzofuran-5-ylsulfonyl-[(2,5-dimethylpyrazol-3-yl)methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide
SMILESCc1cc(CN([C@@H](CC(C)C)C(=O)N(CC(C)C)CC(C)C)S(=O)(=O)c2ccc3occc3c2)n(C)n1
InChIInChI=1S/C28H42N4O4S/c1-19(2)13-26(28(33)31(16-20(3)4)17-21(5)6)32(18-24-14-22(7)29-30(24)8)37(34,35)25-9-10-27-23(15-25)11-12-36-27/h9-12,14-15,19-21,26H,13,16-18H2,1-8H3/t26-/m0/s1
InChIKeyQJLFQYDLQPUITE-SANMLTNESA-N
MW530.74 g/mol
LogP5.22
Rot. Bonds12

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

(2S)-2-[1-benzofuran-5-ylsulfonyl-[(2,5-dimethylpyrazol-3-yl)methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide (PubChem CID 58276962) has the molecular formula C28H42N4O4S and a molecular weight of 530.74 g/mol. Its IUPAC name is (2S)-2-[1-benzofuran-5-ylsulfonyl-[(2,5-dimethylpyrazol-3-yl)methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide.

Molecular Properties

Compound Name(2S)-2-[1-benzofuran-5-ylsulfonyl-[(2,5-dimethylpyrazol-3-yl)methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide
PubChem CID58276962
Molecular FormulaC28H42N4O4S
Molecular Weight530.74 g/mol
Exact Mass530.29
IUPAC Name(2S)-2-[1-benzofuran-5-ylsulfonyl-[(2,5-dimethylpyrazol-3-yl)methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide
SMILESCc1cc(CN([C@@H](CC(C)C)C(=O)N(CC(C)C)CC(C)C)S(=O)(=O)c2ccc3occc3c2)n(C)n1
InChIInChI=1S/C28H42N4O4S/c1-19(2)13-26(28(33)31(16-20(3)4)17-21(5)6)32(18-24-14-22(7)29-30(24)8)37(34,35)25-9-10-27-23(15-25)11-12-36-27/h9-12,14-15,19-21,26H,13,16-18H2,1-8H3/t26-/m0/s1
InChIKeyQJLFQYDLQPUITE-SANMLTNESA-N
XLogP5.22
TPSA88.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.74
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]-4-methyl-N,N-bis(2-methylpropyl)pentanamide?
The IUPAC name of (2S)-2-[1-benzofuran-5-ylsulfonyl-[(2,5-dimethylpyrazol-3-yl)methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide (CID 58276962) is (2S)-2-[1-benzofuran-5-ylsulfonyl-[(2,5-dimethylpyrazol-3-yl)methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide.
What is the SMILES notation for (2S)-2-[1-benzofuran-5-ylsulfonyl-[(2,5-dimethylpyrazol-3-yl)methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide?
The canonical SMILES for (2S)-2-[1-benzofuran-5-ylsulfonyl-[(2,5-dimethylpyrazol-3-yl)methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide is Cc1cc(CN([C@@H](CC(C)C)C(=O)N(CC(C)C)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]-4-methyl-N,N-bis(2-methylpropyl)pentanamide?
The InChIKey is QJLFQYDLQPUITE-SANMLTNESA-N. The full InChI is InChI=1S/C28H42N4O4S/c1-19(2)13-26(28(33)31(16-20(3)4)17-21(5)6)32(18-24-14-22(7)29-30(24)8)37(34,35)25-9-10-27-23(15-25)11-12-36-27/h9-12,14-15,19-21,26H,13,16-18H2,1-8H3/t26-/m0/s1.
What are the key properties of (2S)-2-[1-benzofuran-5-ylsulfonyl-[(2,5-dimethylpyrazol-3-yl)methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide?
(2S)-2-[1-benzofuran-5-ylsulfonyl-[(2,5-dimethylpyrazol-3-yl)methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide has a molecular weight of 530.74 g/mol, XLogP of 5.22, 12 rotatable bonds, 0 hydrogen bond donors, and 6 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]-4-methyl-N,N-bis(2-methylpropyl)pentanamide is sourced from PubChem (CID 58276962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).