(1R,6S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid

C28H32N2O5 — CID 178194120

IUPAC(1R,6S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
SMILESCC(C)(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]2C[C@]21C(=O)O
InChIInChI=1S/C28H32N2O5/c1-27(2,3)23(24(31)30-14-8-9-17-15-28(17,30)25(32)33)29-26(34)35-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h4-7,10-13,17,22-23H,8-9,14-16H2,1-3H3,(H,29,34)(H,32,33)/t17-,23?,28+/m0/s1
InChIKeyBZWZYBIOKOAGNK-VXQWCHCESA-N
MW476.57 g/mol
LogP4.41
Rot. Bonds5

About (1R,6S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid

(1R,6S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid (PubChem CID 178194120) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is (1R,6S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
PubChem CID178194120
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name(1R,6S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
SMILESCC(C)(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]2C[C@]21C(=O)O
InChIInChI=1S/C28H32N2O5/c1-27(2,3)23(24(31)30-14-8-9-17-15-28(17,30)25(32)33)29-26(34)35-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h4-7,10-13,17,22-23H,8-9,14-16H2,1-3H3,(H,29,34)(H,32,33)/t17-,23?,28+/m0/s1
InChIKeyBZWZYBIOKOAGNK-VXQWCHCESA-N
XLogP4.41
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,6S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 178193635
(1R,6S)-2-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 178193636
(1R,6S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 178193538
(1R,6S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 178198417
(1R,6S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 178198418
(1S,6R)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxypropanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 165454840
2-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 178198979
1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 165485702
2-ethyl-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 165445683
cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid
CID 178196079
(2S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]pyrrolidine-1-carboxylic acid
CID 174166262
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 1268233

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid?
The IUPAC name of (1R,6S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid (CID 178194120) is (1R,6S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid?
The canonical SMILES for (1R,6S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid is CC(C)(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]2C[C@]21C(=O)O.
What is the InChIKey of (1R,6S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid?
The InChIKey is BZWZYBIOKOAGNK-VXQWCHCESA-N. The full InChI is InChI=1S/C28H32N2O5/c1-27(2,3)23(24(31)30-14-8-9-17-15-28(17,30)25(32)33)29-26(34)35-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h4-7,10-13,17,22-23H,8-9,14-16H2,1-3H3,(H,29,34)(H,32,33)/t17-,23?,28+/m0/s1.
What are the key properties of (1R,6S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid?
(1R,6S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid has a molecular weight of 476.57 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid is sourced from PubChem (CID 178194120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).