1-[(2S)-2-[1-[1-[[1-[4-[(E)-3-amino-1-(methylamino)but-1-en-2-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-imidazol-1-yl-1-phenylethyl]cyclopentyl]-8-methyldecan-5-one

C47H70N6O3S — CID 163927984

About 1-[(2S)-2-[1-[1-[[1-[4-[(E)-3-amino-1-(methylamino)but-1-en-2-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-imidazol-1-yl-1-phenylethyl]cyclopentyl]-8-methyldecan-5-one

1-[(2S)-2-[1-[1-[[1-[4-[(E)-3-amino-1-(methylamino)but-1-en-2-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-imidazol-1-yl-1-phenylethyl]cyclopentyl]-8-methyldecan-5-one (PubChem CID 163927984) has the molecular formula C47H70N6O3S and a molecular weight of 799.18 g/mol. Its IUPAC name is 1-[(2S)-2-[1-[1-[[1-[4-[(E)-3-amino-1-(methylamino)but-1-en-2-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-imidazol-1-yl-1-phenylethyl]cyclopentyl]-8-methyldecan-5-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[1-[1-[[1-[4-[(E)-3-amino-1-(methylamino)but-1-en-2-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-imidazol-1-yl-1-phenylethyl]cyclopentyl]-8-methyldecan-5-one
• PubChem CID: 163927984
• Molecular Formula: C47H70N6O3S
• Molecular Weight: 799.18 g/mol
• Exact Mass: 798.52
• IUPAC Name: 1-[(2S)-2-[1-[1-[[1-[4-[(E)-3-amino-1-(methylamino)but-1-en-2-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-imidazol-1-yl-1-phenylethyl]cyclopentyl]-8-methyldecan-5-one
• SMILES: CCC(C)CCC(=O)CCCCC1CCC[C@@H]1C(Cn1ccnc1)(c1ccccc1)C1CCN(CC2CN(c3ccc(S(=O)(=O)/C(=C/NC)C(C)N)cc3)C2)CC1
• InChI: InChI=1S/C47H70N6O3S/c1-5-36(2)18-21-43(54)16-10-9-12-39-13-11-17-45(39)47(34-52-29-26-50-35-52,40-14-7-6-8-15-40)41-24-27-51(28-25-41)31-38-32-53(33-38)42-19-22-44(23-20-42)57(55,56)46(30-49-4)37(3)48/h6-8,14-15,19-20,22-23,26,29-30,35-39,41,45,49H,5,9-13,16-18,21,24-25,27-28,31-34,48H2,1-4H3/b46-30+/t36?,37?,39?,45-,47?/m0/s1
• InChIKey: RGEACXBOIWKXIO-YCHGCWRCSA-N
• XLogP: 8.22
• TPSA: 113.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.18
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[1-[1-[[1-[4-[(E)-3-amino-1-(methylamino)but-1-en-2-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-imidazol-1-yl-1-phenylethyl]cyclopentyl]-8-methyldecan-5-one?

The IUPAC name of 1-[(2S)-2-[1-[1-[[1-[4-[(E)-3-amino-1-(methylamino)but-1-en-2-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-imidazol-1-yl-1-phenylethyl]cyclopentyl]-8-methyldecan-5-one (CID 163927984) is 1-[(2S)-2-[1-[1-[[1-[4-[(E)-3-amino-1-(methylamino)but-1-en-2-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-imidazol-1-yl-1-phenylethyl]cyclopentyl]-8-methyldecan-5-one.

What is the SMILES notation for 1-[(2S)-2-[1-[1-[[1-[4-[(E)-3-amino-1-(methylamino)but-1-en-2-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-imidazol-1-yl-1-phenylethyl]cyclopentyl]-8-methyldecan-5-one?

The canonical SMILES for 1-[(2S)-2-[1-[1-[[1-[4-[(E)-3-amino-1-(methylamino)but-1-en-2-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-imidazol-1-yl-1-phenylethyl]cyclopentyl]-8-methyldecan-5-one is CCC(C)CCC(=O)CCCCC1CCC[C@@H]1C(Cn1ccnc1)(c1ccccc1)C1CCN(CC2CN(c3ccc(S(=O)(=O)/C(=C/NC)C(C)N)cc3)C2)CC1.

What is the InChIKey of 1-[(2S)-2-[1-[1-[[1-[4-[(E)-3-amino-1-(methylamino)but-1-en-2-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-imidazol-1-yl-1-phenylethyl]cyclopentyl]-8-methyldecan-5-one?

The InChIKey is RGEACXBOIWKXIO-YCHGCWRCSA-N. The full InChI is InChI=1S/C47H70N6O3S/c1-5-36(2)18-21-43(54)16-10-9-12-39-13-11-17-45(39)47(34-52-29-26-50-35-52,40-14-7-6-8-15-40)41-24-27-51(28-25-41)31-38-32-53(33-38)42-19-22-44(23-20-42)57(55,56)46(30-49-4)37(3)48/h6-8,14-15,19-20,22-23,26,29-30,35-39,41,45,49H,5,9-13,16-18,21,24-25,27-28,31-34,48H2,1-4H3/b46-30+/t36?,37?,39?,45-,47?/m0/s1.

What are the key properties of 1-[(2S)-2-[1-[1-[[1-[4-[(E)-3-amino-1-(methylamino)but-1-en-2-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-imidazol-1-yl-1-phenylethyl]cyclopentyl]-8-methyldecan-5-one?

1-[(2S)-2-[1-[1-[[1-[4-[(E)-3-amino-1-(methylamino)but-1-en-2-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-imidazol-1-yl-1-phenylethyl]cyclopentyl]-8-methyldecan-5-one has a molecular weight of 799.18 g/mol, XLogP of 8.22, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[1-[1-[[1-[4-[(E)-3-amino-1-(methylamino)but-1-en-2-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-imidazol-1-yl-1-phenylethyl]cyclopentyl]-8-methyldecan-5-one is sourced from PubChem (CID 163927984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).