(1S,6R)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid

C26H28N2O5 — CID 178193889

IUPAC(1S,6R)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
SMILESCC(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CC[C@H]2C(C(=O)O)[C@H]2C1
InChIInChI=1S/C26H28N2O5/c1-15(24(29)28-11-10-20-21(13-28)23(20)25(30)31)12-27-26(32)33-14-22-18-8-4-2-6-16(18)17-7-3-5-9-19(17)22/h2-9,15,20-23H,10-14H2,1H3,(H,27,32)(H,30,31)/t15?,20-,21+,23?/m1/s1
InChIKeyFUWHSXMTXIPRJY-RRKSFBQTSA-N
MW448.52 g/mol
LogP3.34
Rot. Bonds6

About (1S,6R)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid

(1S,6R)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid (PubChem CID 178193889) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is (1S,6R)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
PubChem CID178193889
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name(1S,6R)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
SMILESCC(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CC[C@H]2C(C(=O)O)[C@H]2C1
InChIInChI=1S/C26H28N2O5/c1-15(24(29)28-11-10-20-21(13-28)23(20)25(30)31)12-27-26(32)33-14-22-18-8-4-2-6-16(18)17-7-3-5-9-19(17)22/h2-9,15,20-23H,10-14H2,1H3,(H,27,32)(H,30,31)/t15?,20-,21+,23?/m1/s1
InChIKeyFUWHSXMTXIPRJY-RRKSFBQTSA-N
XLogP3.34
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,6S)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 165494730
(1S,6R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 178193858
(1S,6R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-4-ynoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 178203050
(1R,6S)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 165495784
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 165478904
2-[4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoyl]piperazin-1-yl]acetic acid
CID 165459164
trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178193406
cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]cyclohexane-1-carboxylic acid
CID 178191918
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(3R,4R)-1-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 178191631
(2R,4R)-1-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178193658
(3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 178192706

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The IUPAC name of (1S,6R)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid (CID 178193889) is (1S,6R)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid.
What is the SMILES notation for (1S,6R)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The canonical SMILES for (1S,6R)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid is CC(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CC[C@H]2C(C(=O)O)[C@H]2C1.
What is the InChIKey of (1S,6R)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The InChIKey is FUWHSXMTXIPRJY-RRKSFBQTSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-15(24(29)28-11-10-20-21(13-28)23(20)25(30)31)12-27-26(32)33-14-22-18-8-4-2-6-16(18)17-7-3-5-9-19(17)22/h2-9,15,20-23H,10-14H2,1H3,(H,27,32)(H,30,31)/t15?,20-,21+,23?/m1/s1.
What are the key properties of (1S,6R)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
(1S,6R)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid has a molecular weight of 448.52 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid is sourced from PubChem (CID 178193889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).