(2S)-2-[[4-[5-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoic acid

C27H28N4O8S2 — CID 11753701

About (2S)-2-[[4-[5-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoic acid

(2S)-2-[[4-[5-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 11753701) has the molecular formula C27H28N4O8S2 and a molecular weight of 600.68 g/mol. Its IUPAC name is (2S)-2-[[4-[5-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[5-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoic acid
• PubChem CID: 11753701
• Molecular Formula: C27H28N4O8S2
• Molecular Weight: 600.68 g/mol
• Exact Mass: 600.13
• IUPAC Name: (2S)-2-[[4-[5-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoic acid
• SMILES: Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)nc2)oc2cccc(NS(C)(=O)=O)c12
• InChI: InChI=1S/C27H28N4O8S2/c1-15(2)24(27(33)34)31-41(37,38)19-11-8-17(9-12-19)20-13-10-18(14-28-20)29-26(32)25-16(3)23-21(30-40(4,35)36)6-5-7-22(23)39-25/h5-15,24,30-31H,1-4H3,(H,29,32)(H,33,34)/t24-/m0/s1
• InChIKey: UNYONXHRSGOIFA-DEOSSOPVSA-N
• XLogP: 3.81
• TPSA: 184.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.68
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[5-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[4-[5-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoic acid (CID 11753701) is (2S)-2-[[4-[5-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[4-[5-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[4-[5-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoic acid is Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)nc2)oc2cccc(NS(C)(=O)=O)c12.

What is the InChIKey of (2S)-2-[[4-[5-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoic acid?

The InChIKey is UNYONXHRSGOIFA-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28N4O8S2/c1-15(2)24(27(33)34)31-41(37,38)19-11-8-17(9-12-19)20-13-10-18(14-28-20)29-26(32)25-16(3)23-21(30-40(4,35)36)6-5-7-22(23)39-25/h5-15,24,30-31H,1-4H3,(H,29,32)(H,33,34)/t24-/m0/s1.

What are the key properties of (2S)-2-[[4-[5-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoic acid?

(2S)-2-[[4-[5-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 600.68 g/mol, XLogP of 3.81, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[5-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 11753701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).