methyl N-[(2S)-1-[2-[2-[(2R,6R)-6-[2-(1H-indol-7-yloxy)ethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C39H42N4O5 — CID 139398092

About methyl N-[(2S)-1-[2-[2-[(2R,6R)-6-[2-(1H-indol-7-yloxy)ethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[2-[2-[(2R,6R)-6-[2-(1H-indol-7-yloxy)ethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 139398092) has the molecular formula C39H42N4O5 and a molecular weight of 646.79 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[2-[(2R,6R)-6-[2-(1H-indol-7-yloxy)ethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[2-[(2R,6R)-6-[2-(1H-indol-7-yloxy)ethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• PubChem CID: 139398092
• Molecular Formula: C39H42N4O5
• Molecular Weight: 646.79 g/mol
• Exact Mass: 646.32
• IUPAC Name: methyl N-[(2S)-1-[2-[2-[(2R,6R)-6-[2-(1H-indol-7-yloxy)ethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CNC[C@@H](CCOc2cccc3cc[nH]c23)O1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C39H42N4O5/c1-46-39(45)43-37(35(28-12-4-2-5-13-28)29-14-6-3-7-15-29)38(44)42-33-17-9-8-11-27(33)19-20-31-25-40-26-32(48-31)22-24-47-34-18-10-16-30-21-23-41-36(30)34/h2-18,21,23,31-32,35,37,40-41H,19-20,22,24-26H2,1H3,(H,42,44)(H,43,45)/t31-,32-,37+/m1/s1
• InChIKey: HPHBDEKEOULAGE-ONKBIGTDSA-N
• XLogP: 6.42
• TPSA: 113.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.79
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[2-[(2R,6R)-6-[2-(1H-indol-7-yloxy)ethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[2-[(2R,6R)-6-[2-(1H-indol-7-yloxy)ethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 139398092) is methyl N-[(2S)-1-[2-[2-[(2R,6R)-6-[2-(1H-indol-7-yloxy)ethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[2-[2-[(2R,6R)-6-[2-(1H-indol-7-yloxy)ethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-[2-[(2R,6R)-6-[2-(1H-indol-7-yloxy)ethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CNC[C@@H](CCOc2cccc3cc[nH]c23)O1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl N-[(2S)-1-[2-[2-[(2R,6R)-6-[2-(1H-indol-7-yloxy)ethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The InChIKey is HPHBDEKEOULAGE-ONKBIGTDSA-N. The full InChI is InChI=1S/C39H42N4O5/c1-46-39(45)43-37(35(28-12-4-2-5-13-28)29-14-6-3-7-15-29)38(44)42-33-17-9-8-11-27(33)19-20-31-25-40-26-32(48-31)22-24-47-34-18-10-16-30-21-23-41-36(30)34/h2-18,21,23,31-32,35,37,40-41H,19-20,22,24-26H2,1H3,(H,42,44)(H,43,45)/t31-,32-,37+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[2-[2-[(2R,6R)-6-[2-(1H-indol-7-yloxy)ethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

methyl N-[(2S)-1-[2-[2-[(2R,6R)-6-[2-(1H-indol-7-yloxy)ethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 646.79 g/mol, XLogP of 6.42, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[2-[(2R,6R)-6-[2-(1H-indol-7-yloxy)ethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 139398092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).