methyl 2-[[2-[3-[[(2S)-6-(methylamino)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5,6-dioxohexanoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]adamantane-2-carboxylate

C36H41N5O9 — CID 166455632

About methyl 2-[[2-[3-[[(2S)-6-(methylamino)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5,6-dioxohexanoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]adamantane-2-carboxylate

methyl 2-[[2-[3-[[(2S)-6-(methylamino)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5,6-dioxohexanoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]adamantane-2-carboxylate (PubChem CID 166455632) has the molecular formula C36H41N5O9 and a molecular weight of 687.75 g/mol. Its IUPAC name is methyl 2-[[2-[3-[[(2S)-6-(methylamino)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5,6-dioxohexanoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]adamantane-2-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[3-[[(2S)-6-(methylamino)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5,6-dioxohexanoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]adamantane-2-carboxylate
• PubChem CID: 166455632
• Molecular Formula: C36H41N5O9
• Molecular Weight: 687.75 g/mol
• Exact Mass: 687.29
• IUPAC Name: methyl 2-[[2-[3-[[(2S)-6-(methylamino)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5,6-dioxohexanoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]adamantane-2-carboxylate
• SMILES: CNC(=O)C(=O)CC[C@H](NC(=O)c1oc2ccccc2c1C)C(=O)Nc1cccn(CC(=O)NC2(C(=O)OC)C3CC4CC(C3)CC2C4)c1=O
• InChI: InChI=1S/C36H41N5O9/c1-19-24-7-4-5-9-28(24)50-30(19)33(46)38-25(10-11-27(42)32(45)37-2)31(44)39-26-8-6-12-41(34(26)47)18-29(43)40-36(35(48)49-3)22-14-20-13-21(16-22)17-23(36)15-20/h4-9,12,20-23,25H,10-11,13-18H2,1-3H3,(H,37,45)(H,38,46)(H,39,44)(H,40,43)/t20?,21?,22?,23?,25-,36?/m0/s1
• InChIKey: YUAHRVNUYUDMFU-GBDADKIQSA-N
• XLogP: 2.22
• TPSA: 194.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.75
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-[[(2S)-6-(methylamino)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5,6-dioxohexanoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]adamantane-2-carboxylate?

The IUPAC name of methyl 2-[[2-[3-[[(2S)-6-(methylamino)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5,6-dioxohexanoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]adamantane-2-carboxylate (CID 166455632) is methyl 2-[[2-[3-[[(2S)-6-(methylamino)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5,6-dioxohexanoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]adamantane-2-carboxylate.

What is the SMILES notation for methyl 2-[[2-[3-[[(2S)-6-(methylamino)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5,6-dioxohexanoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]adamantane-2-carboxylate?

The canonical SMILES for methyl 2-[[2-[3-[[(2S)-6-(methylamino)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5,6-dioxohexanoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]adamantane-2-carboxylate is CNC(=O)C(=O)CC[C@H](NC(=O)c1oc2ccccc2c1C)C(=O)Nc1cccn(CC(=O)NC2(C(=O)OC)C3CC4CC(C3)CC2C4)c1=O.

What is the InChIKey of methyl 2-[[2-[3-[[(2S)-6-(methylamino)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5,6-dioxohexanoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]adamantane-2-carboxylate?

The InChIKey is YUAHRVNUYUDMFU-GBDADKIQSA-N. The full InChI is InChI=1S/C36H41N5O9/c1-19-24-7-4-5-9-28(24)50-30(19)33(46)38-25(10-11-27(42)32(45)37-2)31(44)39-26-8-6-12-41(34(26)47)18-29(43)40-36(35(48)49-3)22-14-20-13-21(16-22)17-23(36)15-20/h4-9,12,20-23,25H,10-11,13-18H2,1-3H3,(H,37,45)(H,38,46)(H,39,44)(H,40,43)/t20?,21?,22?,23?,25-,36?/m0/s1.

What are the key properties of methyl 2-[[2-[3-[[(2S)-6-(methylamino)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5,6-dioxohexanoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]adamantane-2-carboxylate?

methyl 2-[[2-[3-[[(2S)-6-(methylamino)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5,6-dioxohexanoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]adamantane-2-carboxylate has a molecular weight of 687.75 g/mol, XLogP of 2.22, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[3-[[(2S)-6-(methylamino)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5,6-dioxohexanoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]adamantane-2-carboxylate is sourced from PubChem (CID 166455632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).