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

C34H42N2O5 — CID 138469585

IUPAC9H-fluoren-9-ylmethyl N-[2-[2,2-diethoxyethyl(3-methylbutyl)amino]-2-oxo-1-phenylethyl]carbamate
SMILESCCOC(CN(CCC(C)C)C(=O)C(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1)OCC
InChIInChI=1S/C34H42N2O5/c1-5-39-31(40-6-2)22-36(21-20-24(3)4)33(37)32(25-14-8-7-9-15-25)35-34(38)41-23-30-28-18-12-10-16-26(28)27-17-11-13-19-29(27)30/h7-19,24,30-32H,5-6,20-23H2,1-4H3,(H,35,38)
InChIKeyBHCFVFKTMQCSCA-UHFFFAOYSA-N
MW558.72 g/mol
LogP6.54
Rot. Bonds14

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

9H-fluoren-9-ylmethyl N-[2-[2,2-diethoxyethyl(3-methylbutyl)amino]-2-oxo-1-phenylethyl]carbamate (PubChem CID 138469585) has the molecular formula C34H42N2O5 and a molecular weight of 558.72 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2-[2,2-diethoxyethyl(3-methylbutyl)amino]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[2-[2,2-diethoxyethyl(3-methylbutyl)amino]-2-oxo-1-phenylethyl]carbamate
PubChem CID138469585
Molecular FormulaC34H42N2O5
Molecular Weight558.72 g/mol
Exact Mass558.31
IUPAC Name9H-fluoren-9-ylmethyl N-[2-[2,2-diethoxyethyl(3-methylbutyl)amino]-2-oxo-1-phenylethyl]carbamate
SMILESCCOC(CN(CCC(C)C)C(=O)C(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1)OCC
InChIInChI=1S/C34H42N2O5/c1-5-39-31(40-6-2)22-36(21-20-24(3)4)33(37)32(25-14-8-7-9-15-25)35-34(38)41-23-30-28-18-12-10-16-26(28)27-17-11-13-19-29(27)30/h7-19,24,30-32H,5-6,20-23H2,1-4H3,(H,35,38)
InChIKeyBHCFVFKTMQCSCA-UHFFFAOYSA-N
XLogP6.54
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 56.54
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(3,3-diphenylpropyl)amino]-2-oxo-1-phenylethyl]carbamate
CID 138469469
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
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[4-(2-methylpropyl)phenyl]acetic acid
CID 103747678
9H-fluoren-9-ylmethyl N-[(2R)-pentan-2-yl]carbamate
CID 142703958
(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
(2S)-3-[bis[(1S)-1-hydroxyethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 125462967
(3R)-3-[4-(diethoxymethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7158552
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[2,2-diethoxyethyl(3-methylbutyl)amino]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[2,2-diethoxyethyl(3-methylbutyl)amino]-2-oxo-1-phenylethyl]carbamate (CID 138469585) is 9H-fluoren-9-ylmethyl N-[2-[2,2-diethoxyethyl(3-methylbutyl)amino]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2-[2,2-diethoxyethyl(3-methylbutyl)amino]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2-[2,2-diethoxyethyl(3-methylbutyl)amino]-2-oxo-1-phenylethyl]carbamate is CCOC(CN(CCC(C)C)C(=O)C(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1)OCC.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[2-[2,2-diethoxyethyl(3-methylbutyl)amino]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is BHCFVFKTMQCSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O5/c1-5-39-31(40-6-2)22-36(21-20-24(3)4)33(37)32(25-14-8-7-9-15-25)35-34(38)41-23-30-28-18-12-10-16-26(28)27-17-11-13-19-29(27)30/h7-19,24,30-32H,5-6,20-23H2,1-4H3,(H,35,38).
What are the key properties of 9H-fluoren-9-ylmethyl N-[2-[2,2-diethoxyethyl(3-methylbutyl)amino]-2-oxo-1-phenylethyl]carbamate?
9H-fluoren-9-ylmethyl N-[2-[2,2-diethoxyethyl(3-methylbutyl)amino]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 558.72 g/mol, XLogP of 6.54, 14 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-methylbutyl)amino]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 138469585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).