2-[4-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]acetic acid

C41H51N3O7 — CID 70951532

About 2-[4-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]acetic acid

2-[4-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]acetic acid (PubChem CID 70951532) has the molecular formula C41H51N3O7 and a molecular weight of 697.87 g/mol. Its IUPAC name is 2-[4-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]acetic acid
• PubChem CID: 70951532
• Molecular Formula: C41H51N3O7
• Molecular Weight: 697.87 g/mol
• Exact Mass: 697.37
• IUPAC Name: 2-[4-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]acetic acid
• SMILES: COCCCN1CC(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cccc(-c3ccc(OCC(=O)O)cc3)c2)C2CC2)c2ccccc21
• InChI: InChI=1S/C41H51N3O7/c1-41(2,3)51-40(48)43-21-19-34(30-10-7-9-29(23-30)28-13-17-33(18-14-28)50-27-38(45)46)36(26-43)39(47)44(32-15-16-32)25-31-24-42(20-8-22-49-4)37-12-6-5-11-35(31)37/h5-7,9-14,17-18,23,31-32,34,36H,8,15-16,19-22,24-27H2,1-4H3,(H,45,46)/t31?,34-,36+/m1/s1
• InChIKey: LDWORURWLXYTSU-BOKCQITBSA-N
• XLogP: 6.79
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.87
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]acetic acid?

The IUPAC name of 2-[4-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]acetic acid (CID 70951532) is 2-[4-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[4-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]acetic acid is COCCCN1CC(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cccc(-c3ccc(OCC(=O)O)cc3)c2)C2CC2)c2ccccc21.

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

The InChIKey is LDWORURWLXYTSU-BOKCQITBSA-N. The full InChI is InChI=1S/C41H51N3O7/c1-41(2,3)51-40(48)43-21-19-34(30-10-7-9-29(23-30)28-13-17-33(18-14-28)50-27-38(45)46)36(26-43)39(47)44(32-15-16-32)25-31-24-42(20-8-22-49-4)37-12-6-5-11-35(31)37/h5-7,9-14,17-18,23,31-32,34,36H,8,15-16,19-22,24-27H2,1-4H3,(H,45,46)/t31?,34-,36+/m1/s1.

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

2-[4-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]acetic acid has a molecular weight of 697.87 g/mol, XLogP of 6.79, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]acetic acid is sourced from PubChem (CID 70951532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).