3-[3-[[cyclopropyl-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carbonyl]amino]methyl]indol-1-yl]propylcarbamic acid

C26H36N4O6 — CID 126583328

About 3-[3-[[cyclopropyl-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carbonyl]amino]methyl]indol-1-yl]propylcarbamic acid

3-[3-[[cyclopropyl-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carbonyl]amino]methyl]indol-1-yl]propylcarbamic acid (PubChem CID 126583328) has the molecular formula C26H36N4O6 and a molecular weight of 500.60 g/mol. Its IUPAC name is 3-[3-[[cyclopropyl-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carbonyl]amino]methyl]indol-1-yl]propylcarbamic acid.

Molecular Properties

• Compound Name: 3-[3-[[cyclopropyl-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carbonyl]amino]methyl]indol-1-yl]propylcarbamic acid
• PubChem CID: 126583328
• Molecular Formula: C26H36N4O6
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.26
• IUPAC Name: 3-[3-[[cyclopropyl-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carbonyl]amino]methyl]indol-1-yl]propylcarbamic acid
• SMILES: CC(C)(C)OC(=O)N1CCOC(C(=O)N(Cc2cn(CCCNC(=O)O)c3ccccc23)C2CC2)C1
• InChI: InChI=1S/C26H36N4O6/c1-26(2,3)36-25(34)29-13-14-35-22(17-29)23(31)30(19-9-10-19)16-18-15-28(12-6-11-27-24(32)33)21-8-5-4-7-20(18)21/h4-5,7-8,15,19,22,27H,6,9-14,16-17H2,1-3H3,(H,32,33)
• InChIKey: WTXQOPLJSMNXFB-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 113.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[cyclopropyl-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carbonyl]amino]methyl]indol-1-yl]propylcarbamic acid?

The IUPAC name of 3-[3-[[cyclopropyl-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carbonyl]amino]methyl]indol-1-yl]propylcarbamic acid (CID 126583328) is 3-[3-[[cyclopropyl-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carbonyl]amino]methyl]indol-1-yl]propylcarbamic acid.

What is the SMILES notation for 3-[3-[[cyclopropyl-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carbonyl]amino]methyl]indol-1-yl]propylcarbamic acid?

The canonical SMILES for 3-[3-[[cyclopropyl-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carbonyl]amino]methyl]indol-1-yl]propylcarbamic acid is CC(C)(C)OC(=O)N1CCOC(C(=O)N(Cc2cn(CCCNC(=O)O)c3ccccc23)C2CC2)C1.

What is the InChIKey of 3-[3-[[cyclopropyl-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carbonyl]amino]methyl]indol-1-yl]propylcarbamic acid?

The InChIKey is WTXQOPLJSMNXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O6/c1-26(2,3)36-25(34)29-13-14-35-22(17-29)23(31)30(19-9-10-19)16-18-15-28(12-6-11-27-24(32)33)21-8-5-4-7-20(18)21/h4-5,7-8,15,19,22,27H,6,9-14,16-17H2,1-3H3,(H,32,33).

What are the key properties of 3-[3-[[cyclopropyl-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carbonyl]amino]methyl]indol-1-yl]propylcarbamic acid?

3-[3-[[cyclopropyl-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carbonyl]amino]methyl]indol-1-yl]propylcarbamic acid has a molecular weight of 500.60 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[cyclopropyl-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carbonyl]amino]methyl]indol-1-yl]propylcarbamic acid is sourced from PubChem (CID 126583328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).