methyl 1-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]cyclobutane-1-carboxylate

C32H43N3O6 — CID 146347369

About methyl 1-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]cyclobutane-1-carboxylate

methyl 1-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]cyclobutane-1-carboxylate (PubChem CID 146347369) has the molecular formula C32H43N3O6 and a molecular weight of 565.71 g/mol. Its IUPAC name is methyl 1-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]cyclobutane-1-carboxylate
• PubChem CID: 146347369
• Molecular Formula: C32H43N3O6
• Molecular Weight: 565.71 g/mol
• Exact Mass: 565.32
• IUPAC Name: methyl 1-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]cyclobutane-1-carboxylate
• SMILES: COC(=O)C1(NC[C@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)NC(=O)OC(C)(C)C)CCC1
• InChI: InChI=1S/C32H43N3O6/c1-31(2,3)41-30(38)35-22(20-34-32(17-11-18-32)28(36)39-4)12-9-10-19-33-29(37)40-21-27-25-15-7-5-13-23(25)24-14-6-8-16-26(24)27/h5-8,13-16,22,27,34H,9-12,17-21H2,1-4H3,(H,33,37)(H,35,38)/t22-/m0/s1
• InChIKey: KXLBFANGZJEJGD-QFIPXVFZSA-N
• XLogP: 5.27
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.71
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]cyclobutane-1-carboxylate?

The IUPAC name of methyl 1-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]cyclobutane-1-carboxylate (CID 146347369) is methyl 1-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]cyclobutane-1-carboxylate.

What is the SMILES notation for methyl 1-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]cyclobutane-1-carboxylate?

The canonical SMILES for methyl 1-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]cyclobutane-1-carboxylate is COC(=O)C1(NC[C@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)NC(=O)OC(C)(C)C)CCC1.

What is the InChIKey of methyl 1-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]cyclobutane-1-carboxylate?

The InChIKey is KXLBFANGZJEJGD-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H43N3O6/c1-31(2,3)41-30(38)35-22(20-34-32(17-11-18-32)28(36)39-4)12-9-10-19-33-29(37)40-21-27-25-15-7-5-13-23(25)24-14-6-8-16-26(24)27/h5-8,13-16,22,27,34H,9-12,17-21H2,1-4H3,(H,33,37)(H,35,38)/t22-/m0/s1.

What are the key properties of methyl 1-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]cyclobutane-1-carboxylate?

methyl 1-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]cyclobutane-1-carboxylate has a molecular weight of 565.71 g/mol, XLogP of 5.27, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]cyclobutane-1-carboxylate is sourced from PubChem (CID 146347369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).