N-[(2S)-1-[[(3R,4S)-3-hydroxy-3-methylsulfanyl-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide

C27H34N4O6S2 — CID 11699807

About N-[(2S)-1-[[(3R,4S)-3-hydroxy-3-methylsulfanyl-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide

N-[(2S)-1-[[(3R,4S)-3-hydroxy-3-methylsulfanyl-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 11699807) has the molecular formula C27H34N4O6S2 and a molecular weight of 574.73 g/mol. Its IUPAC name is N-[(2S)-1-[[(3R,4S)-3-hydroxy-3-methylsulfanyl-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(3R,4S)-3-hydroxy-3-methylsulfanyl-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
• PubChem CID: 11699807
• Molecular Formula: C27H34N4O6S2
• Molecular Weight: 574.73 g/mol
• Exact Mass: 574.19
• IUPAC Name: N-[(2S)-1-[[(3R,4S)-3-hydroxy-3-methylsulfanyl-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
• SMILES: CS[C@]1(O)CN(S(=O)(=O)c2ccccn2)CCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)c1cc2ccccc2o1
• InChI: InChI=1S/C27H34N4O6S2/c1-18(2)15-20(29-26(33)22-16-19-9-4-5-10-21(19)37-22)25(32)30-23-11-8-14-31(17-27(23,34)38-3)39(35,36)24-12-6-7-13-28-24/h4-7,9-10,12-13,16,18,20,23,34H,8,11,14-15,17H2,1-3H3,(H,29,33)(H,30,32)/t20-,23-,27+/m0/s1
• InChIKey: RCPCQIZLRCJKSZ-XAJLNHFYSA-N
• XLogP: 2.99
• TPSA: 141.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.73
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3R,4S)-3-hydroxy-3-methylsulfanyl-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(3R,4S)-3-hydroxy-3-methylsulfanyl-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide (CID 11699807) is N-[(2S)-1-[[(3R,4S)-3-hydroxy-3-methylsulfanyl-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(3R,4S)-3-hydroxy-3-methylsulfanyl-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(3R,4S)-3-hydroxy-3-methylsulfanyl-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide is CS[C@]1(O)CN(S(=O)(=O)c2ccccn2)CCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)c1cc2ccccc2o1.

What is the InChIKey of N-[(2S)-1-[[(3R,4S)-3-hydroxy-3-methylsulfanyl-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?

The InChIKey is RCPCQIZLRCJKSZ-XAJLNHFYSA-N. The full InChI is InChI=1S/C27H34N4O6S2/c1-18(2)15-20(29-26(33)22-16-19-9-4-5-10-21(19)37-22)25(32)30-23-11-8-14-31(17-27(23,34)38-3)39(35,36)24-12-6-7-13-28-24/h4-7,9-10,12-13,16,18,20,23,34H,8,11,14-15,17H2,1-3H3,(H,29,33)(H,30,32)/t20-,23-,27+/m0/s1.

What are the key properties of N-[(2S)-1-[[(3R,4S)-3-hydroxy-3-methylsulfanyl-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?

N-[(2S)-1-[[(3R,4S)-3-hydroxy-3-methylsulfanyl-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 574.73 g/mol, XLogP of 2.99, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(3R,4S)-3-hydroxy-3-methylsulfanyl-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 11699807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).