9H-fluoren-9-ylmethyl N-[(2R)-1-[(2S)-2-[[(1Z,2S)-1-(acetylhydrazinylidene)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentan-2-yl]carbamoyl]azetidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate

C44H62N8O10 — CID 90936724

About 9H-fluoren-9-ylmethyl N-[(2R)-1-[(2S)-2-[[(1Z,2S)-1-(acetylhydrazinylidene)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentan-2-yl]carbamoyl]azetidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2R)-1-[(2S)-2-[[(1Z,2S)-1-(acetylhydrazinylidene)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentan-2-yl]carbamoyl]azetidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate (PubChem CID 90936724) has the molecular formula C44H62N8O10 and a molecular weight of 863.03 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2R)-1-[(2S)-2-[[(1Z,2S)-1-(acetylhydrazinylidene)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentan-2-yl]carbamoyl]azetidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2R)-1-[(2S)-2-[[(1Z,2S)-1-(acetylhydrazinylidene)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentan-2-yl]carbamoyl]azetidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
• PubChem CID: 90936724
• Molecular Formula: C44H62N8O10
• Molecular Weight: 863.03 g/mol
• Exact Mass: 862.46
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2R)-1-[(2S)-2-[[(1Z,2S)-1-(acetylhydrazinylidene)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentan-2-yl]carbamoyl]azetidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
• SMILES: CC(=O)N/N=C\[C@H](CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)[C@@H]1CCN1C(=O)[C@@H](COC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C44H62N8O10/c1-27(53)51-46-24-28(16-15-22-45-38(49-40(57)61-43(5,6)7)50-41(58)62-44(8,9)10)47-36(54)35-21-23-52(35)37(55)34(26-60-42(2,3)4)48-39(56)59-25-33-31-19-13-11-17-29(31)30-18-12-14-20-32(30)33/h11-14,17-20,24,28,33-35H,15-16,21-23,25-26H2,1-10H3,(H,47,54)(H,48,56)(H,51,53)(H2,45,49,50,57,58)/b46-24-/t28-,34+,35-/m0/s1
• InChIKey: JLKUJJZGWPTZPW-WRBYASEFSA-N
• XLogP: 5.10
• TPSA: 227.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.03
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2R)-1-[(2S)-2-[[(1Z,2S)-1-(acetylhydrazinylidene)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentan-2-yl]carbamoyl]azetidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2R)-1-[(2S)-2-[[(1Z,2S)-1-(acetylhydrazinylidene)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentan-2-yl]carbamoyl]azetidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate (CID 90936724) is 9H-fluoren-9-ylmethyl N-[(2R)-1-[(2S)-2-[[(1Z,2S)-1-(acetylhydrazinylidene)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentan-2-yl]carbamoyl]azetidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2R)-1-[(2S)-2-[[(1Z,2S)-1-(acetylhydrazinylidene)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentan-2-yl]carbamoyl]azetidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2R)-1-[(2S)-2-[[(1Z,2S)-1-(acetylhydrazinylidene)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentan-2-yl]carbamoyl]azetidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate is CC(=O)N/N=C\[C@H](CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)[C@@H]1CCN1C(=O)[C@@H](COC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2R)-1-[(2S)-2-[[(1Z,2S)-1-(acetylhydrazinylidene)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentan-2-yl]carbamoyl]azetidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate?

The InChIKey is JLKUJJZGWPTZPW-WRBYASEFSA-N. The full InChI is InChI=1S/C44H62N8O10/c1-27(53)51-46-24-28(16-15-22-45-38(49-40(57)61-43(5,6)7)50-41(58)62-44(8,9)10)47-36(54)35-21-23-52(35)37(55)34(26-60-42(2,3)4)48-39(56)59-25-33-31-19-13-11-17-29(31)30-18-12-14-20-32(30)33/h11-14,17-20,24,28,33-35H,15-16,21-23,25-26H2,1-10H3,(H,47,54)(H,48,56)(H,51,53)(H2,45,49,50,57,58)/b46-24-/t28-,34+,35-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2R)-1-[(2S)-2-[[(1Z,2S)-1-(acetylhydrazinylidene)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentan-2-yl]carbamoyl]azetidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(2R)-1-[(2S)-2-[[(1Z,2S)-1-(acetylhydrazinylidene)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentan-2-yl]carbamoyl]azetidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate has a molecular weight of 863.03 g/mol, XLogP of 5.10, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2R)-1-[(2S)-2-[[(1Z,2S)-1-(acetylhydrazinylidene)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentan-2-yl]carbamoyl]azetidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 90936724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).