4-[9H-fluoren-9-ylmethoxycarbonyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]methyl]amino]butanoic acid

C33H35N3O6 — CID 165494350

About 4-[9H-fluoren-9-ylmethoxycarbonyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]methyl]amino]butanoic acid

4-[9H-fluoren-9-ylmethoxycarbonyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]methyl]amino]butanoic acid (PubChem CID 165494350) has the molecular formula C33H35N3O6 and a molecular weight of 569.66 g/mol. Its IUPAC name is 4-[9H-fluoren-9-ylmethoxycarbonyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]methyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[9H-fluoren-9-ylmethoxycarbonyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]methyl]amino]butanoic acid
• PubChem CID: 165494350
• Molecular Formula: C33H35N3O6
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.25
• IUPAC Name: 4-[9H-fluoren-9-ylmethoxycarbonyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]methyl]amino]butanoic acid
• SMILES: CC(C)(C)OC(=O)Nc1cccc2[nH]cc(CN(CCCC(=O)O)C(=O)OCC3c4ccccc4-c4ccccc43)c12
• InChI: InChI=1S/C33H35N3O6/c1-33(2,3)42-31(39)35-28-15-8-14-27-30(28)21(18-34-27)19-36(17-9-16-29(37)38)32(40)41-20-26-24-12-6-4-10-22(24)23-11-5-7-13-25(23)26/h4-8,10-15,18,26,34H,9,16-17,19-20H2,1-3H3,(H,35,39)(H,37,38)
• InChIKey: FUYGZWNTGPXGKZ-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 120.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[9H-fluoren-9-ylmethoxycarbonyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]methyl]amino]butanoic acid?

The IUPAC name of 4-[9H-fluoren-9-ylmethoxycarbonyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]methyl]amino]butanoic acid (CID 165494350) is 4-[9H-fluoren-9-ylmethoxycarbonyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]methyl]amino]butanoic acid.

What is the SMILES notation for 4-[9H-fluoren-9-ylmethoxycarbonyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]methyl]amino]butanoic acid?

The canonical SMILES for 4-[9H-fluoren-9-ylmethoxycarbonyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]methyl]amino]butanoic acid is CC(C)(C)OC(=O)Nc1cccc2[nH]cc(CN(CCCC(=O)O)C(=O)OCC3c4ccccc4-c4ccccc43)c12.

What is the InChIKey of 4-[9H-fluoren-9-ylmethoxycarbonyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]methyl]amino]butanoic acid?

The InChIKey is FUYGZWNTGPXGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O6/c1-33(2,3)42-31(39)35-28-15-8-14-27-30(28)21(18-34-27)19-36(17-9-16-29(37)38)32(40)41-20-26-24-12-6-4-10-22(24)23-11-5-7-13-25(23)26/h4-8,10-15,18,26,34H,9,16-17,19-20H2,1-3H3,(H,35,39)(H,37,38).

What are the key properties of 4-[9H-fluoren-9-ylmethoxycarbonyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]methyl]amino]butanoic acid?

4-[9H-fluoren-9-ylmethoxycarbonyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]methyl]amino]butanoic acid has a molecular weight of 569.66 g/mol, XLogP of 7.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9H-fluoren-9-ylmethoxycarbonyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]methyl]amino]butanoic acid is sourced from PubChem (CID 165494350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).