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

C45H50N2O6 — CID 138469493

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

9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl(naphthalen-2-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate (PubChem CID 138469493) has the molecular formula C45H50N2O6 and a molecular weight of 714.90 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl(naphthalen-2-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-[2,2-diethoxyethyl(naphthalen-2-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 138469493
• Molecular Formula: C45H50N2O6
• Molecular Weight: 714.90 g/mol
• Exact Mass: 714.37
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl(naphthalen-2-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
• SMILES: CCOC(CN(Cc1ccc2ccccc2c1)C(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21)OCC
• InChI: InChI=1S/C45H50N2O6/c1-6-50-42(51-7-2)29-47(28-32-20-23-33-14-8-9-15-34(33)26-32)43(48)41(27-31-21-24-35(25-22-31)53-45(3,4)5)46-44(49)52-30-40-38-18-12-10-16-36(38)37-17-11-13-19-39(37)40/h8-26,40-42H,6-7,27-30H2,1-5H3,(H,46,49)/t41-/m0/s1
• InChIKey: HJQCWPPYEJQSIE-RWYGWLOXSA-N
• XLogP: 8.89
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.90
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[2,2-diethoxyethyl(naphthalen-2-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-[2,2-diethoxyethyl(naphthalen-2-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate (CID 138469493) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl(naphthalen-2-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-[2,2-diethoxyethyl(naphthalen-2-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-[2,2-diethoxyethyl(naphthalen-2-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate is CCOC(CN(Cc1ccc2ccccc2c1)C(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21)OCC.

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

The InChIKey is HJQCWPPYEJQSIE-RWYGWLOXSA-N. The full InChI is InChI=1S/C45H50N2O6/c1-6-50-42(51-7-2)29-47(28-32-20-23-33-14-8-9-15-34(33)26-32)43(48)41(27-31-21-24-35(25-22-31)53-45(3,4)5)46-44(49)52-30-40-38-18-12-10-16-36(38)37-17-11-13-19-39(37)40/h8-26,40-42H,6-7,27-30H2,1-5H3,(H,46,49)/t41-/m0/s1.

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

9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl(naphthalen-2-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 714.90 g/mol, XLogP of 8.89, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl(naphthalen-2-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 138469493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).