9H-fluoren-9-ylmethyl N-[(2S)-1,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4-dioxobutan-2-yl]carbamate

C33H45N5O8 — CID 71050746

About 9H-fluoren-9-ylmethyl N-[(2S)-1,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4-dioxobutan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 71050746) has the molecular formula C33H45N5O8 and a molecular weight of 639.75 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2S)-1,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 71050746
• Molecular Formula: C33H45N5O8
• Molecular Weight: 639.75 g/mol
• Exact Mass: 639.33
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-1,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCNC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H45N5O8/c1-32(2,3)45-29(41)36-17-15-34-27(39)19-26(28(40)35-16-18-37-30(42)46-33(4,5)6)38-31(43)44-20-25-23-13-9-7-11-21(23)22-12-8-10-14-24(22)25/h7-14,25-26H,15-20H2,1-6H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)(H,38,43)/t26-/m0/s1
• InChIKey: BZPGSRPHJKZUSN-SANMLTNESA-N
• XLogP: 3.57
• TPSA: 173.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.75
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 9H-fluoren-9-ylmethyl N-[(2S)-1,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4-dioxobutan-2-yl]carbamate (CID 71050746) is 9H-fluoren-9-ylmethyl N-[(2S)-1,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4-dioxobutan-2-yl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCNC(=O)OC(C)(C)C.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is BZPGSRPHJKZUSN-SANMLTNESA-N. The full InChI is InChI=1S/C33H45N5O8/c1-32(2,3)45-29(41)36-17-15-34-27(39)19-26(28(40)35-16-18-37-30(42)46-33(4,5)6)38-31(43)44-20-25-23-13-9-7-11-21(23)22-12-8-10-14-24(22)25/h7-14,25-26H,15-20H2,1-6H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)(H,38,43)/t26-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4-dioxobutan-2-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(2S)-1,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 639.75 g/mol, XLogP of 3.57, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2S)-1,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 71050746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).