1-[[(2S)-1-[4-[[2-[6-amino-5-[(1R,5R)-8-[2-(3-piperidin-4-yloxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenoxy]methyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid

C51H66N10O7 — CID 162683026

About 1-[[(2S)-1-[4-[[2-[6-amino-5-[(1R,5R)-8-[2-(3-piperidin-4-yloxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenoxy]methyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid

1-[[(2S)-1-[4-[[2-[6-amino-5-[(1R,5R)-8-[2-(3-piperidin-4-yloxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenoxy]methyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 162683026) has the molecular formula C51H66N10O7 and a molecular weight of 931.15 g/mol. Its IUPAC name is 1-[[(2S)-1-[4-[[2-[6-amino-5-[(1R,5R)-8-[2-(3-piperidin-4-yloxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenoxy]methyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[(2S)-1-[4-[[2-[6-amino-5-[(1R,5R)-8-[2-(3-piperidin-4-yloxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenoxy]methyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid
• PubChem CID: 162683026
• Molecular Formula: C51H66N10O7
• Molecular Weight: 931.15 g/mol
• Exact Mass: 930.51
• IUPAC Name: 1-[[(2S)-1-[4-[[2-[6-amino-5-[(1R,5R)-8-[2-(3-piperidin-4-yloxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenoxy]methyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid
• SMILES: CN(C)CCCC[C@H](NC(=O)C1(C(=O)O)CCC1)C(=O)Nc1ccc(COc2ccccc2-c2cc(N3C[C@H]4CC[C@H](C3)N4c3ccnc(OC4CC(OC5CCNCC5)C4)c3)c(N)nn2)cc1
• InChI: InChI=1S/C51H66N10O7/c1-59(2)25-6-5-9-42(56-49(63)51(50(64)65)20-7-21-51)48(62)55-34-13-11-33(12-14-34)32-66-45-10-4-3-8-41(45)43-29-44(47(52)58-57-43)60-30-36-15-16-37(31-60)61(36)35-17-24-54-46(26-35)68-40-27-39(28-40)67-38-18-22-53-23-19-38/h3-4,8,10-14,17,24,26,29,36-40,42,53H,5-7,9,15-16,18-23,25,27-28,30-32H2,1-2H3,(H2,52,58)(H,55,62)(H,56,63)(H,64,65)/t36-,37-,39?,40?,42+/m1/s1
• InChIKey: AVRHSCUTHNJFTQ-NHPQCOQJSA-N
• XLogP: 5.65
• TPSA: 209.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.15
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1-[4-[[2-[6-amino-5-[(1R,5R)-8-[2-(3-piperidin-4-yloxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenoxy]methyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid?

The IUPAC name of 1-[[(2S)-1-[4-[[2-[6-amino-5-[(1R,5R)-8-[2-(3-piperidin-4-yloxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenoxy]methyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid (CID 162683026) is 1-[[(2S)-1-[4-[[2-[6-amino-5-[(1R,5R)-8-[2-(3-piperidin-4-yloxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenoxy]methyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 1-[[(2S)-1-[4-[[2-[6-amino-5-[(1R,5R)-8-[2-(3-piperidin-4-yloxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenoxy]methyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 1-[[(2S)-1-[4-[[2-[6-amino-5-[(1R,5R)-8-[2-(3-piperidin-4-yloxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenoxy]methyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid is CN(C)CCCC[C@H](NC(=O)C1(C(=O)O)CCC1)C(=O)Nc1ccc(COc2ccccc2-c2cc(N3C[C@H]4CC[C@H](C3)N4c3ccnc(OC4CC(OC5CCNCC5)C4)c3)c(N)nn2)cc1.

What is the InChIKey of 1-[[(2S)-1-[4-[[2-[6-amino-5-[(1R,5R)-8-[2-(3-piperidin-4-yloxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenoxy]methyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid?

The InChIKey is AVRHSCUTHNJFTQ-NHPQCOQJSA-N. The full InChI is InChI=1S/C51H66N10O7/c1-59(2)25-6-5-9-42(56-49(63)51(50(64)65)20-7-21-51)48(62)55-34-13-11-33(12-14-34)32-66-45-10-4-3-8-41(45)43-29-44(47(52)58-57-43)60-30-36-15-16-37(31-60)61(36)35-17-24-54-46(26-35)68-40-27-39(28-40)67-38-18-22-53-23-19-38/h3-4,8,10-14,17,24,26,29,36-40,42,53H,5-7,9,15-16,18-23,25,27-28,30-32H2,1-2H3,(H2,52,58)(H,55,62)(H,56,63)(H,64,65)/t36-,37-,39?,40?,42+/m1/s1.

What are the key properties of 1-[[(2S)-1-[4-[[2-[6-amino-5-[(1R,5R)-8-[2-(3-piperidin-4-yloxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenoxy]methyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid?

1-[[(2S)-1-[4-[[2-[6-amino-5-[(1R,5R)-8-[2-(3-piperidin-4-yloxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenoxy]methyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 931.15 g/mol, XLogP of 5.65, 20 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S)-1-[4-[[2-[6-amino-5-[(1R,5R)-8-[2-(3-piperidin-4-yloxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenoxy]methyl]anilino]-6-(dimethylamino)-1-oxohexan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 162683026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).