9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1,1-diethoxypropan-2-yl]-(quinoxalin-5-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate

C44H50N4O6 — CID 86698530

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1,1-diethoxypropan-2-yl]-(quinoxalin-5-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1,1-diethoxypropan-2-yl]-(quinoxalin-5-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate (PubChem CID 86698530) has the molecular formula C44H50N4O6 and a molecular weight of 730.91 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1,1-diethoxypropan-2-yl]-(quinoxalin-5-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1,1-diethoxypropan-2-yl]-(quinoxalin-5-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 86698530
• Molecular Formula: C44H50N4O6
• Molecular Weight: 730.91 g/mol
• Exact Mass: 730.37
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1,1-diethoxypropan-2-yl]-(quinoxalin-5-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
• SMILES: CCOC(OCC)[C@H](C)N(Cc1cccc2nccnc12)C(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C44H50N4O6/c1-7-51-42(52-8-2)29(3)48(27-31-14-13-19-38-40(31)46-25-24-45-38)41(49)39(26-30-20-22-32(23-21-30)54-44(4,5)6)47-43(50)53-28-37-35-17-11-9-15-33(35)34-16-10-12-18-36(34)37/h9-25,29,37,39,42H,7-8,26-28H2,1-6H3,(H,47,50)/t29-,39-/m0/s1
• InChIKey: IZGQDCVHRPUMQZ-GSVGVPEKSA-N
• XLogP: 8.07
• TPSA: 112.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.91
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1,1-diethoxypropan-2-yl]-(quinoxalin-5-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1,1-diethoxypropan-2-yl]-(quinoxalin-5-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate (CID 86698530) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1,1-diethoxypropan-2-yl]-(quinoxalin-5-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1,1-diethoxypropan-2-yl]-(quinoxalin-5-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1,1-diethoxypropan-2-yl]-(quinoxalin-5-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate is CCOC(OCC)[C@H](C)N(Cc1cccc2nccnc12)C(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1,1-diethoxypropan-2-yl]-(quinoxalin-5-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate?

The InChIKey is IZGQDCVHRPUMQZ-GSVGVPEKSA-N. The full InChI is InChI=1S/C44H50N4O6/c1-7-51-42(52-8-2)29(3)48(27-31-14-13-19-38-40(31)46-25-24-45-38)41(49)39(26-30-20-22-32(23-21-30)54-44(4,5)6)47-43(50)53-28-37-35-17-11-9-15-33(35)34-16-10-12-18-36(34)37/h9-25,29,37,39,42H,7-8,26-28H2,1-6H3,(H,47,50)/t29-,39-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1,1-diethoxypropan-2-yl]-(quinoxalin-5-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1,1-diethoxypropan-2-yl]-(quinoxalin-5-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 730.91 g/mol, XLogP of 8.07, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1,1-diethoxypropan-2-yl]-(quinoxalin-5-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 86698530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).