N-[(2S)-4-methyl-2-[[5-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-1-benzofuran-2-carbonyl]amino]pentanoyl]-N-pyridin-2-ylsulfonylazepan-4-amine oxide

C37H52N6O9S — CID 87751602

About N-[(2S)-4-methyl-2-[[5-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-1-benzofuran-2-carbonyl]amino]pentanoyl]-N-pyridin-2-ylsulfonylazepan-4-amine oxide

N-[(2S)-4-methyl-2-[[5-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-1-benzofuran-2-carbonyl]amino]pentanoyl]-N-pyridin-2-ylsulfonylazepan-4-amine oxide (PubChem CID 87751602) has the molecular formula C37H52N6O9S and a molecular weight of 756.92 g/mol. Its IUPAC name is N-[(2S)-4-methyl-2-[[5-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-1-benzofuran-2-carbonyl]amino]pentanoyl]-N-pyridin-2-ylsulfonylazepan-4-amine oxide.

Molecular Properties

• Compound Name: N-[(2S)-4-methyl-2-[[5-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-1-benzofuran-2-carbonyl]amino]pentanoyl]-N-pyridin-2-ylsulfonylazepan-4-amine oxide
• PubChem CID: 87751602
• Molecular Formula: C37H52N6O9S
• Molecular Weight: 756.92 g/mol
• Exact Mass: 756.35
• IUPAC Name: N-[(2S)-4-methyl-2-[[5-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-1-benzofuran-2-carbonyl]amino]pentanoyl]-N-pyridin-2-ylsulfonylazepan-4-amine oxide
• SMILES: CC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCN(C(=O)OC(C)(C)C)CC3)ccc2o1)C(=O)[N+]([O-])(C1CCCNCC1)S(=O)(=O)c1ccccn1
• InChI: InChI=1S/C37H52N6O9S/c1-26(2)23-30(35(45)43(47,28-9-8-14-38-16-13-28)53(48,49)33-10-6-7-15-39-33)40-34(44)32-25-27-24-29(11-12-31(27)51-32)50-22-21-41-17-19-42(20-18-41)36(46)52-37(3,4)5/h6-7,10-12,15,24-26,28,30,38H,8-9,13-14,16-23H2,1-5H3,(H,40,44)/t28?,30-,43?/m0/s1
• InChIKey: HMOXHSWYBMJCQV-AXVUORSPSA-N
• XLogP: 4.28
• TPSA: 183.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.92
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-2-[[5-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-1-benzofuran-2-carbonyl]amino]pentanoyl]-N-pyridin-2-ylsulfonylazepan-4-amine oxide?

The IUPAC name of N-[(2S)-4-methyl-2-[[5-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-1-benzofuran-2-carbonyl]amino]pentanoyl]-N-pyridin-2-ylsulfonylazepan-4-amine oxide (CID 87751602) is N-[(2S)-4-methyl-2-[[5-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-1-benzofuran-2-carbonyl]amino]pentanoyl]-N-pyridin-2-ylsulfonylazepan-4-amine oxide.

What is the SMILES notation for N-[(2S)-4-methyl-2-[[5-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-1-benzofuran-2-carbonyl]amino]pentanoyl]-N-pyridin-2-ylsulfonylazepan-4-amine oxide?

The canonical SMILES for N-[(2S)-4-methyl-2-[[5-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-1-benzofuran-2-carbonyl]amino]pentanoyl]-N-pyridin-2-ylsulfonylazepan-4-amine oxide is CC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCN(C(=O)OC(C)(C)C)CC3)ccc2o1)C(=O)[N+]([O-])(C1CCCNCC1)S(=O)(=O)c1ccccn1.

What is the InChIKey of N-[(2S)-4-methyl-2-[[5-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-1-benzofuran-2-carbonyl]amino]pentanoyl]-N-pyridin-2-ylsulfonylazepan-4-amine oxide?

The InChIKey is HMOXHSWYBMJCQV-AXVUORSPSA-N. The full InChI is InChI=1S/C37H52N6O9S/c1-26(2)23-30(35(45)43(47,28-9-8-14-38-16-13-28)53(48,49)33-10-6-7-15-39-33)40-34(44)32-25-27-24-29(11-12-31(27)51-32)50-22-21-41-17-19-42(20-18-41)36(46)52-37(3,4)5/h6-7,10-12,15,24-26,28,30,38H,8-9,13-14,16-23H2,1-5H3,(H,40,44)/t28?,30-,43?/m0/s1.

What are the key properties of N-[(2S)-4-methyl-2-[[5-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-1-benzofuran-2-carbonyl]amino]pentanoyl]-N-pyridin-2-ylsulfonylazepan-4-amine oxide?

N-[(2S)-4-methyl-2-[[5-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-1-benzofuran-2-carbonyl]amino]pentanoyl]-N-pyridin-2-ylsulfonylazepan-4-amine oxide has a molecular weight of 756.92 g/mol, XLogP of 4.28, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-methyl-2-[[5-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-1-benzofuran-2-carbonyl]amino]pentanoyl]-N-pyridin-2-ylsulfonylazepan-4-amine oxide is sourced from PubChem (CID 87751602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).