(2R)-2-(methylamino)-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-6-[[2-[[1-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanamide

C41H77N7O10 — CID 159513893

About (2R)-2-(methylamino)-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-6-[[2-[[1-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanamide

(2R)-2-(methylamino)-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-6-[[2-[[1-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanamide (PubChem CID 159513893) has the molecular formula C41H77N7O10 and a molecular weight of 828.11 g/mol. Its IUPAC name is (2R)-2-(methylamino)-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-6-[[2-[[1-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2R)-2-(methylamino)-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-6-[[2-[[1-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanamide
• PubChem CID: 159513893
• Molecular Formula: C41H77N7O10
• Molecular Weight: 828.11 g/mol
• Exact Mass: 827.57
• IUPAC Name: (2R)-2-(methylamino)-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-6-[[2-[[1-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanamide
• SMILES: CCCOCCOCCOCCOCCOCCN1NNC2=C1CCCCCC2OCC(=O)NCCCC[C@@H](NC)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)C(C)C)C(C)C
• InChI: InChI=1S/C41H77N7O10/c1-8-19-53-21-23-55-25-27-57-28-26-56-24-22-54-20-18-48-34-15-10-9-11-16-35(38(34)46-47-48)58-29-36(49)43-17-13-12-14-33(42-7)40(51)45-37(30(2)3)41(52)44-32(6)39(50)31(4)5/h30-33,35,37,42,46-47H,8-29H2,1-7H3,(H,43,49)(H,44,52)(H,45,51)/t32-,33+,35?,37-/m0/s1
• InChIKey: COLYGGOZDPUJQC-KHHGILIOSA-N
• XLogP: 2.11
• TPSA: 199.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.11
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(methylamino)-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-6-[[2-[[1-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanamide?

The IUPAC name of (2R)-2-(methylamino)-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-6-[[2-[[1-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanamide (CID 159513893) is (2R)-2-(methylamino)-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-6-[[2-[[1-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanamide.

What is the SMILES notation for (2R)-2-(methylamino)-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-6-[[2-[[1-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanamide?

The canonical SMILES for (2R)-2-(methylamino)-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-6-[[2-[[1-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanamide is CCCOCCOCCOCCOCCOCCN1NNC2=C1CCCCCC2OCC(=O)NCCCC[C@@H](NC)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)C(C)C)C(C)C.

What is the InChIKey of (2R)-2-(methylamino)-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-6-[[2-[[1-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanamide?

The InChIKey is COLYGGOZDPUJQC-KHHGILIOSA-N. The full InChI is InChI=1S/C41H77N7O10/c1-8-19-53-21-23-55-25-27-57-28-26-56-24-22-54-20-18-48-34-15-10-9-11-16-35(38(34)46-47-48)58-29-36(49)43-17-13-12-14-33(42-7)40(51)45-37(30(2)3)41(52)44-32(6)39(50)31(4)5/h30-33,35,37,42,46-47H,8-29H2,1-7H3,(H,43,49)(H,44,52)(H,45,51)/t32-,33+,35?,37-/m0/s1.

What are the key properties of (2R)-2-(methylamino)-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-6-[[2-[[1-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanamide?

(2R)-2-(methylamino)-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-6-[[2-[[1-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanamide has a molecular weight of 828.11 g/mol, XLogP of 2.11, 33 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(methylamino)-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-6-[[2-[[1-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanamide is sourced from PubChem (CID 159513893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).