2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methoxypropylamino)-4-oxobutanoic acid;9H-fluoren-9-ylmethyl N-[1-(1,3-oxazinan-3-yl)-1,4-dioxopentan-3-yl]carbamate

C47H52N4O11 — CID 158599974

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methoxypropylamino)-4-oxobutanoic acid;9H-fluoren-9-ylmethyl N-[1-(1,3-oxazinan-3-yl)-1,4-dioxopentan-3-yl]carbamate

2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methoxypropylamino)-4-oxobutanoic acid;9H-fluoren-9-ylmethyl N-[1-(1,3-oxazinan-3-yl)-1,4-dioxopentan-3-yl]carbamate (PubChem CID 158599974) has the molecular formula C47H52N4O11 and a molecular weight of 848.95 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methoxypropylamino)-4-oxobutanoic acid;9H-fluoren-9-ylmethyl N-[1-(1,3-oxazinan-3-yl)-1,4-dioxopentan-3-yl]carbamate.

Molecular Properties

• Compound Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methoxypropylamino)-4-oxobutanoic acid;9H-fluoren-9-ylmethyl N-[1-(1,3-oxazinan-3-yl)-1,4-dioxopentan-3-yl]carbamate
• PubChem CID: 158599974
• Molecular Formula: C47H52N4O11
• Molecular Weight: 848.95 g/mol
• Exact Mass: 848.36
• IUPAC Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methoxypropylamino)-4-oxobutanoic acid;9H-fluoren-9-ylmethyl N-[1-(1,3-oxazinan-3-yl)-1,4-dioxopentan-3-yl]carbamate
• SMILES: CC(=O)C(CC(=O)N1CCCOC1)NC(=O)OCC1c2ccccc2-c2ccccc21.COCCCNC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
• InChI: InChI=1S/C24H26N2O5.C23H26N2O6/c1-16(27)22(13-23(28)26-11-6-12-30-15-26)25-24(29)31-14-21-19-9-4-2-7-17(19)18-8-3-5-10-20(18)21;1-30-12-6-11-24-21(26)13-20(22(27)28)25-23(29)31-14-19-17-9-4-2-7-15(17)16-8-3-5-10-18(16)19/h2-5,7-10,21-22H,6,11-15H2,1H3,(H,25,29);2-5,7-10,19-20H,6,11-14H2,1H3,(H,24,26)(H,25,29)(H,27,28)
• InChIKey: HVMZJCUPDSVFID-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 198.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.95
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methoxypropylamino)-4-oxobutanoic acid;9H-fluoren-9-ylmethyl N-[1-(1,3-oxazinan-3-yl)-1,4-dioxopentan-3-yl]carbamate?

The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methoxypropylamino)-4-oxobutanoic acid;9H-fluoren-9-ylmethyl N-[1-(1,3-oxazinan-3-yl)-1,4-dioxopentan-3-yl]carbamate (CID 158599974) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methoxypropylamino)-4-oxobutanoic acid;9H-fluoren-9-ylmethyl N-[1-(1,3-oxazinan-3-yl)-1,4-dioxopentan-3-yl]carbamate.

What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methoxypropylamino)-4-oxobutanoic acid;9H-fluoren-9-ylmethyl N-[1-(1,3-oxazinan-3-yl)-1,4-dioxopentan-3-yl]carbamate?

The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methoxypropylamino)-4-oxobutanoic acid;9H-fluoren-9-ylmethyl N-[1-(1,3-oxazinan-3-yl)-1,4-dioxopentan-3-yl]carbamate is CC(=O)C(CC(=O)N1CCCOC1)NC(=O)OCC1c2ccccc2-c2ccccc21.COCCCNC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.

What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methoxypropylamino)-4-oxobutanoic acid;9H-fluoren-9-ylmethyl N-[1-(1,3-oxazinan-3-yl)-1,4-dioxopentan-3-yl]carbamate?

The InChIKey is HVMZJCUPDSVFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5.C23H26N2O6/c1-16(27)22(13-23(28)26-11-6-12-30-15-26)25-24(29)31-14-21-19-9-4-2-7-17(19)18-8-3-5-10-20(18)21;1-30-12-6-11-24-21(26)13-20(22(27)28)25-23(29)31-14-19-17-9-4-2-7-15(17)16-8-3-5-10-18(16)19/h2-5,7-10,21-22H,6,11-15H2,1H3,(H,25,29);2-5,7-10,19-20H,6,11-14H2,1H3,(H,24,26)(H,25,29)(H,27,28).

What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methoxypropylamino)-4-oxobutanoic acid;9H-fluoren-9-ylmethyl N-[1-(1,3-oxazinan-3-yl)-1,4-dioxopentan-3-yl]carbamate?

2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methoxypropylamino)-4-oxobutanoic acid;9H-fluoren-9-ylmethyl N-[1-(1,3-oxazinan-3-yl)-1,4-dioxopentan-3-yl]carbamate has a molecular weight of 848.95 g/mol, XLogP of 5.60, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methoxypropylamino)-4-oxobutanoic acid;9H-fluoren-9-ylmethyl N-[1-(1,3-oxazinan-3-yl)-1,4-dioxopentan-3-yl]carbamate is sourced from PubChem (CID 158599974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).