9H-fluoren-9-ylmethyl N-[2-[2,2-diethoxyethyl(3,3-diphenylpropyl)amino]-2-oxo-1-phenylethyl]carbamate

C44H46N2O5 — CID 138469469

IUPAC9H-fluoren-9-ylmethyl N-[2-[2,2-diethoxyethyl(3,3-diphenylpropyl)amino]-2-oxo-1-phenylethyl]carbamate
SMILESCCOC(CN(CCC(c1ccccc1)c1ccccc1)C(=O)C(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1)OCC
InChIInChI=1S/C44H46N2O5/c1-3-49-41(50-4-2)30-46(29-28-35(32-18-8-5-9-19-32)33-20-10-6-11-21-33)43(47)42(34-22-12-7-13-23-34)45-44(48)51-31-40-38-26-16-14-24-36(38)37-25-15-17-27-39(37)40/h5-27,35,40-42H,3-4,28-31H2,1-2H3,(H,45,48)
InChIKeyUSQCOJKWGRWQPO-UHFFFAOYSA-N
MW682.86 g/mol
LogP8.72
Rot. Bonds16

About 9H-fluoren-9-ylmethyl N-[2-[2,2-diethoxyethyl(3,3-diphenylpropyl)amino]-2-oxo-1-phenylethyl]carbamate

9H-fluoren-9-ylmethyl N-[2-[2,2-diethoxyethyl(3,3-diphenylpropyl)amino]-2-oxo-1-phenylethyl]carbamate (PubChem CID 138469469) has the molecular formula C44H46N2O5 and a molecular weight of 682.86 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2-[2,2-diethoxyethyl(3,3-diphenylpropyl)amino]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[2-[2,2-diethoxyethyl(3,3-diphenylpropyl)amino]-2-oxo-1-phenylethyl]carbamate
PubChem CID138469469
Molecular FormulaC44H46N2O5
Molecular Weight682.86 g/mol
Exact Mass682.34
IUPAC Name9H-fluoren-9-ylmethyl N-[2-[2,2-diethoxyethyl(3,3-diphenylpropyl)amino]-2-oxo-1-phenylethyl]carbamate
SMILESCCOC(CN(CCC(c1ccccc1)c1ccccc1)C(=O)C(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1)OCC
InChIInChI=1S/C44H46N2O5/c1-3-49-41(50-4-2)30-46(29-28-35(32-18-8-5-9-19-32)33-20-10-6-11-21-33)43(47)42(34-22-12-7-13-23-34)45-44(48)51-31-40-38-26-16-14-24-36(38)37-25-15-17-27-39(37)40/h5-27,35,40-42H,3-4,28-31H2,1-2H3,(H,45,48)
InChIKeyUSQCOJKWGRWQPO-UHFFFAOYSA-N
XLogP8.72
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.86
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[2-[2,2-diethoxyethyl(3-methylbutyl)amino]-2-oxo-1-phenylethyl]carbamate
CID 138469585
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]butanoic acid
CID 165479235
9H-fluoren-9-ylmethyl N-[(1R)-2-[methyl(prop-2-enyl)amino]-2-oxo-1-phenylethyl]carbamate
CID 156678521
4-(2,2-diethoxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 103775182
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-2-phenylacetic acid
CID 170836423
(2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3,3-diphenylpropyl)-3-phenylpropanamide
CID 138469613
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-3-methoxypropanoic acid
CID 165448330
4-(diethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 122240312
(3R)-3-[4-(diethoxymethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7158552
9H-fluoren-9-ylmethyl N-[(2R)-pentan-2-yl]carbamate
CID 142703958
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
2-(4-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 24729690

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[2,2-diethoxyethyl(3,3-diphenylpropyl)amino]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[2,2-diethoxyethyl(3,3-diphenylpropyl)amino]-2-oxo-1-phenylethyl]carbamate (CID 138469469) is 9H-fluoren-9-ylmethyl N-[2-[2,2-diethoxyethyl(3,3-diphenylpropyl)amino]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2-[2,2-diethoxyethyl(3,3-diphenylpropyl)amino]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2-[2,2-diethoxyethyl(3,3-diphenylpropyl)amino]-2-oxo-1-phenylethyl]carbamate is CCOC(CN(CCC(c1ccccc1)c1ccccc1)C(=O)C(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1)OCC.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[2-[2,2-diethoxyethyl(3,3-diphenylpropyl)amino]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is USQCOJKWGRWQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N2O5/c1-3-49-41(50-4-2)30-46(29-28-35(32-18-8-5-9-19-32)33-20-10-6-11-21-33)43(47)42(34-22-12-7-13-23-34)45-44(48)51-31-40-38-26-16-14-24-36(38)37-25-15-17-27-39(37)40/h5-27,35,40-42H,3-4,28-31H2,1-2H3,(H,45,48).
What are the key properties of 9H-fluoren-9-ylmethyl N-[2-[2,2-diethoxyethyl(3,3-diphenylpropyl)amino]-2-oxo-1-phenylethyl]carbamate?
9H-fluoren-9-ylmethyl N-[2-[2,2-diethoxyethyl(3,3-diphenylpropyl)amino]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 682.86 g/mol, XLogP of 8.72, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[2-[2,2-diethoxyethyl(3,3-diphenylpropyl)amino]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 138469469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).