2-[6-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pyridazin-3-yl]oxyacetic acid

C39H47N5O7 — CID 58005600

About 2-[6-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pyridazin-3-yl]oxyacetic acid

2-[6-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pyridazin-3-yl]oxyacetic acid (PubChem CID 58005600) has the molecular formula C39H47N5O7 and a molecular weight of 697.83 g/mol. Its IUPAC name is 2-[6-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pyridazin-3-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[6-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pyridazin-3-yl]oxyacetic acid
• PubChem CID: 58005600
• Molecular Formula: C39H47N5O7
• Molecular Weight: 697.83 g/mol
• Exact Mass: 697.35
• IUPAC Name: 2-[6-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pyridazin-3-yl]oxyacetic acid
• SMILES: COCCCn1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cccc(-c3ccc(OCC(=O)O)nn3)c2)C2CC2)c2ccccc21
• InChI: InChI=1S/C39H47N5O7/c1-39(2,3)51-38(48)43-19-17-30(26-9-7-10-27(21-26)33-15-16-35(41-40-33)50-25-36(45)46)32(24-43)37(47)44(29-13-14-29)23-28-22-42(18-8-20-49-4)34-12-6-5-11-31(28)34/h5-7,9-12,15-16,21-22,29-30,32H,8,13-14,17-20,23-25H2,1-4H3,(H,45,46)/t30-,32+/m1/s1
• InChIKey: SVLWARLBDISOIG-BHYZAODMSA-N
• XLogP: 6.13
• TPSA: 136.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.83
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
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 2-[6-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pyridazin-3-yl]oxyacetic acid?

The IUPAC name of 2-[6-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pyridazin-3-yl]oxyacetic acid (CID 58005600) is 2-[6-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pyridazin-3-yl]oxyacetic acid.

What is the SMILES notation for 2-[6-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pyridazin-3-yl]oxyacetic acid?

The canonical SMILES for 2-[6-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pyridazin-3-yl]oxyacetic acid is COCCCn1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cccc(-c3ccc(OCC(=O)O)nn3)c2)C2CC2)c2ccccc21.

What is the InChIKey of 2-[6-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pyridazin-3-yl]oxyacetic acid?

The InChIKey is SVLWARLBDISOIG-BHYZAODMSA-N. The full InChI is InChI=1S/C39H47N5O7/c1-39(2,3)51-38(48)43-19-17-30(26-9-7-10-27(21-26)33-15-16-35(41-40-33)50-25-36(45)46)32(24-43)37(47)44(29-13-14-29)23-28-22-42(18-8-20-49-4)34-12-6-5-11-31(28)34/h5-7,9-12,15-16,21-22,29-30,32H,8,13-14,17-20,23-25H2,1-4H3,(H,45,46)/t30-,32+/m1/s1.

What are the key properties of 2-[6-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pyridazin-3-yl]oxyacetic acid?

2-[6-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pyridazin-3-yl]oxyacetic acid has a molecular weight of 697.83 g/mol, XLogP of 6.13, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pyridazin-3-yl]oxyacetic acid is sourced from PubChem (CID 58005600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).