[(3S,4R,5R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[1-(3-methoxypropyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]piperidin-3-yl] (2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoate

C44H62N4O8 — CID 24861826

About [(3S,4R,5R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[1-(3-methoxypropyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]piperidin-3-yl] (2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoate

[(3S,4R,5R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[1-(3-methoxypropyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]piperidin-3-yl] (2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoate (PubChem CID 24861826) has the molecular formula C44H62N4O8 and a molecular weight of 775.00 g/mol. Its IUPAC name is [(3S,4R,5R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[1-(3-methoxypropyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]piperidin-3-yl] (2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: [(3S,4R,5R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[1-(3-methoxypropyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]piperidin-3-yl] (2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoate
• PubChem CID: 24861826
• Molecular Formula: C44H62N4O8
• Molecular Weight: 775.00 g/mol
• Exact Mass: 774.46
• IUPAC Name: [(3S,4R,5R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[1-(3-methoxypropyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]piperidin-3-yl] (2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoate
• SMILES: COCCCN1CC(C)(C)c2ccc(CO[C@H]3CNC[C@@H](OC(=O)[C@@H](NC(=O)CN)C(C)C)[C@@H]3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21
• InChI: InChI=1S/C44H62N4O8/c1-30(2)42(47-40(49)24-45)43(50)56-39-26-46-25-38(55-27-31-13-18-35-36(23-31)48(19-9-20-51-5)29-44(35,3)4)41(39)32-14-16-34(17-15-32)54-22-10-21-53-28-33-11-7-8-12-37(33)52-6/h7-8,11-18,23,30,38-39,41-42,46H,9-10,19-22,24-29,45H2,1-6H3,(H,47,49)/t38-,39+,41+,42-/m0/s1
• InChIKey: GLFMILCFHWPERH-MWZGUOIKSA-N
• XLogP: 5.10
• TPSA: 142.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.00
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[1-(3-methoxypropyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]piperidin-3-yl] (2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoate?

The IUPAC name of [(3S,4R,5R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[1-(3-methoxypropyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]piperidin-3-yl] (2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoate (CID 24861826) is [(3S,4R,5R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[1-(3-methoxypropyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]piperidin-3-yl] (2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoate.

What is the SMILES notation for [(3S,4R,5R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[1-(3-methoxypropyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]piperidin-3-yl] (2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoate?

The canonical SMILES for [(3S,4R,5R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[1-(3-methoxypropyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]piperidin-3-yl] (2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoate is COCCCN1CC(C)(C)c2ccc(CO[C@H]3CNC[C@@H](OC(=O)[C@@H](NC(=O)CN)C(C)C)[C@@H]3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21.

What is the InChIKey of [(3S,4R,5R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[1-(3-methoxypropyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]piperidin-3-yl] (2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoate?

The InChIKey is GLFMILCFHWPERH-MWZGUOIKSA-N. The full InChI is InChI=1S/C44H62N4O8/c1-30(2)42(47-40(49)24-45)43(50)56-39-26-46-25-38(55-27-31-13-18-35-36(23-31)48(19-9-20-51-5)29-44(35,3)4)41(39)32-14-16-34(17-15-32)54-22-10-21-53-28-33-11-7-8-12-37(33)52-6/h7-8,11-18,23,30,38-39,41-42,46H,9-10,19-22,24-29,45H2,1-6H3,(H,47,49)/t38-,39+,41+,42-/m0/s1.

What are the key properties of [(3S,4R,5R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[1-(3-methoxypropyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]piperidin-3-yl] (2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoate?

[(3S,4R,5R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[1-(3-methoxypropyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]piperidin-3-yl] (2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoate has a molecular weight of 775.00 g/mol, XLogP of 5.10, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,5R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[[1-(3-methoxypropyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]piperidin-3-yl] (2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoate is sourced from PubChem (CID 24861826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).