(1S,2S,4R)-7-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylsulfanyl]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C26H28N2O5S — CID 178191992

IUPAC(1S,2S,4R)-7-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylsulfanyl]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(NCCSCC(=O)N1[C@@H]2CC[C@H]1[C@@H](C(=O)O)C2)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H28N2O5S/c29-24(28-16-9-10-23(28)21(13-16)25(30)31)15-34-12-11-27-26(32)33-14-22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22/h1-8,16,21-23H,9-15H2,(H,27,32)(H,30,31)/t16-,21+,23+/m1/s1
InChIKeyURRJXIZTDOVUOI-HNKPZJSLSA-N
MW480.59 g/mol
LogP3.72
Rot. Bonds8

About (1S,2S,4R)-7-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylsulfanyl]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2S,4R)-7-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylsulfanyl]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 178191992) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is (1S,2S,4R)-7-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylsulfanyl]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4R)-7-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylsulfanyl]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID178191992
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Name(1S,2S,4R)-7-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylsulfanyl]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(NCCSCC(=O)N1[C@@H]2CC[C@H]1[C@@H](C(=O)O)C2)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H28N2O5S/c29-24(28-16-9-10-23(28)21(13-16)25(30)31)15-34-12-11-27-26(32)33-14-22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22/h1-8,16,21-23H,9-15H2,(H,27,32)(H,30,31)/t16-,21+,23+/m1/s1
InChIKeyURRJXIZTDOVUOI-HNKPZJSLSA-N
XLogP3.72
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[1-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 165480858
(1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 155821553
1-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 165478066
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyldisulfanyl]-2-methylpropanoic acid
CID 138376162
1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]azetidine-3-carboxylic acid
CID 165494853
9H-fluoren-9-ylmethyl N-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 167387335
2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.2.2]octane-6-carboxylic acid
CID 178191547
(2S,3S)-1-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 178191638
9H-fluoren-9-ylmethyl N-[11-[11-(9H-fluoren-9-ylmethoxycarbonylamino)undecyldisulfanyl]undecyl]carbamate
CID 139936018
9H-fluoren-9-ylmethyl N-[2-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)ethyl]carbamate
CID 171951149
2-[2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]ethylsulfanyl]acetic acid
CID 178198746
9H-fluoren-9-ylmethyl N-[2-(2,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]carbamate
CID 21303828

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-7-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylsulfanyl]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,4R)-7-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylsulfanyl]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 178191992) is (1S,2S,4R)-7-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylsulfanyl]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,4R)-7-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylsulfanyl]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,4R)-7-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylsulfanyl]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(NCCSCC(=O)N1[C@@H]2CC[C@H]1[C@@H](C(=O)O)C2)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (1S,2S,4R)-7-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylsulfanyl]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is URRJXIZTDOVUOI-HNKPZJSLSA-N. The full InChI is InChI=1S/C26H28N2O5S/c29-24(28-16-9-10-23(28)21(13-16)25(30)31)15-34-12-11-27-26(32)33-14-22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22/h1-8,16,21-23H,9-15H2,(H,27,32)(H,30,31)/t16-,21+,23+/m1/s1.
What are the key properties of (1S,2S,4R)-7-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylsulfanyl]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,4R)-7-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylsulfanyl]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 480.59 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-7-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylsulfanyl]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 178191992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).