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

C28H32N2O5 — CID 178198417

IUPAC(1R,6S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
SMILESCCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]2C[C@]21C(=O)O
InChIInChI=1S/C28H32N2O5/c1-2-3-14-24(25(31)30-15-8-9-18-16-28(18,30)26(32)33)29-27(34)35-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h4-7,10-13,18,23-24H,2-3,8-9,14-17H2,1H3,(H,29,34)(H,32,33)/t18-,24?,28+/m0/s1
InChIKeySUTNTIFQSLPOLF-BMFORSPMSA-N
MW476.57 g/mol
LogP4.55
Rot. Bonds8

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

(1R,6S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid (PubChem CID 178198417) 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)hexanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
PubChem CID178198417
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name(1R,6S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
SMILESCCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]2C[C@]21C(=O)O
InChIInChI=1S/C28H32N2O5/c1-2-3-14-24(25(31)30-15-8-9-18-16-28(18,30)26(32)33)29-27(34)35-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h4-7,10-13,18,23-24H,2-3,8-9,14-17H2,1H3,(H,29,34)(H,32,33)/t18-,24?,28+/m0/s1
InChIKeySUTNTIFQSLPOLF-BMFORSPMSA-N
XLogP4.55
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,6S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 178198418
(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)-3,3-dimethylbutanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 178194120
(1S,6R)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxypropanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 165454840
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;tetramethylazanium;chloride
CID 131676595
2-[(2R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]acetic acid
CID 165481439
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
2-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 178198979
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]pentanedioic acid
CID 175837350

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid?
The IUPAC name of (1R,6S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid (CID 178198417) is (1R,6S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid?
The canonical SMILES for (1R,6S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid is CCCCC(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)hexanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid?
The InChIKey is SUTNTIFQSLPOLF-BMFORSPMSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-2-3-14-24(25(31)30-15-8-9-18-16-28(18,30)26(32)33)29-27(34)35-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h4-7,10-13,18,23-24H,2-3,8-9,14-17H2,1H3,(H,29,34)(H,32,33)/t18-,24?,28+/m0/s1.
What are the key properties of (1R,6S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid?
(1R,6S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid has a molecular weight of 476.57 g/mol, XLogP of 4.55, 8 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)hexanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid is sourced from PubChem (CID 178198417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).