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]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid

C49H61N11O8 — CID 162683096

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]-5-(carbamoylamino)-1-oxopentan-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]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 162683096) has the molecular formula C49H61N11O8 and a molecular weight of 932.10 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]-5-(carbamoylamino)-1-oxopentan-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]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid
• PubChem CID: 162683096
• Molecular Formula: C49H61N11O8
• Molecular Weight: 932.10 g/mol
• Exact Mass: 931.47
• 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]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid
• SMILES: NC(=O)NCCC[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/C49H61N11O8/c50-44-41(59-27-33-12-13-34(28-59)60(33)32-14-22-53-43(23-32)68-37-24-36(25-37)67-35-15-20-52-21-16-35)26-40(57-58-44)38-5-1-2-7-42(38)66-29-30-8-10-31(11-9-30)55-45(61)39(6-3-19-54-48(51)65)56-46(62)49(47(63)64)17-4-18-49/h1-2,5,7-11,14,22-23,26,33-37,39,52H,3-4,6,12-13,15-21,24-25,27-29H2,(H2,50,58)(H,55,61)(H,56,62)(H,63,64)(H3,51,54,65)/t33-,34-,36?,37?,39+/m1/s1
• InChIKey: YMXGAVMQTZHWFM-ZPHYLMSQSA-N
• XLogP: 4.36
• TPSA: 261.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.10
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	7
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]-5-(carbamoylamino)-1-oxopentan-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]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid (CID 162683096) 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]-5-(carbamoylamino)-1-oxopentan-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]-5-(carbamoylamino)-1-oxopentan-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]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid is NC(=O)NCCC[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]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid?

The InChIKey is YMXGAVMQTZHWFM-ZPHYLMSQSA-N. The full InChI is InChI=1S/C49H61N11O8/c50-44-41(59-27-33-12-13-34(28-59)60(33)32-14-22-53-43(23-32)68-37-24-36(25-37)67-35-15-20-52-21-16-35)26-40(57-58-44)38-5-1-2-7-42(38)66-29-30-8-10-31(11-9-30)55-45(61)39(6-3-19-54-48(51)65)56-46(62)49(47(63)64)17-4-18-49/h1-2,5,7-11,14,22-23,26,33-37,39,52H,3-4,6,12-13,15-21,24-25,27-29H2,(H2,50,58)(H,55,61)(H,56,62)(H,63,64)(H3,51,54,65)/t33-,34-,36?,37?,39+/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]-5-(carbamoylamino)-1-oxopentan-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]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 932.10 g/mol, XLogP of 4.36, 19 rotatable bonds, 7 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]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 162683096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).