cis-(1R,3S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohexane-1-carboxylic acid

C28H34N2O5 — CID 178202782

IUPACcis-(1R,3S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohexane-1-carboxylic acid
SMILESCCC(CCC(=O)N[C@H]1CCC[C@@H](C(=O)O)C1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H34N2O5/c1-2-19(14-15-26(31)29-20-9-7-8-18(16-20)27(32)33)30-28(34)35-17-25-23-12-5-3-10-21(23)22-11-4-6-13-24(22)25/h3-6,10-13,18-20,25H,2,7-9,14-17H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t18-,19?,20+/m1/s1
InChIKeyLEMJVJGCPJOQBL-ITIDOPETSA-N
MW478.59 g/mol
LogP4.84
Rot. Bonds9

About cis-(1R,3S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohexane-1-carboxylic acid

cis-(1R,3S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 178202782) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is cis-(1R,3S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohexane-1-carboxylic acid
PubChem CID178202782
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Namecis-(1R,3S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohexane-1-carboxylic acid
SMILESCCC(CCC(=O)N[C@H]1CCC[C@@H](C(=O)O)C1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H34N2O5/c1-2-19(14-15-26(31)29-20-9-7-8-18(16-20)27(32)33)30-28(34)35-17-25-23-12-5-3-10-21(23)22-11-4-6-13-24(22)25/h3-6,10-13,18-20,25H,2,7-9,14-17H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t18-,19?,20+/m1/s1
InChIKeyLEMJVJGCPJOQBL-ITIDOPETSA-N
XLogP4.84
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze cis-(1R,3S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclobutane-1-carboxylic acid
CID 165461494
cis-(1R,3S)-3-[[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid
CID 178192418
cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylic acid
CID 178191934
trans-(1R,3R)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 165446007
(1R,5S)-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohex-3-ene-1-carboxylic acid
CID 178193435
trans-(1R,2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 178195647
3-[[3-cyclopropyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 165456727
cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid
CID 178196079
cis-(1R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]cyclohexane-1-carboxylic acid
CID 178196089
9H-fluoren-9-ylmethyl N-hexan-3-ylcarbamate
CID 118461263
3-aminocyclohexane-1-carboxylic acid;3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 70071243
(2S)-2-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]propanoic acid
CID 178195460

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohexane-1-carboxylic acid (CID 178202782) is cis-(1R,3S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohexane-1-carboxylic acid is CCC(CCC(=O)N[C@H]1CCC[C@@H](C(=O)O)C1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of cis-(1R,3S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is LEMJVJGCPJOQBL-ITIDOPETSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-2-19(14-15-26(31)29-20-9-7-8-18(16-20)27(32)33)30-28(34)35-17-25-23-12-5-3-10-21(23)22-11-4-6-13-24(22)25/h3-6,10-13,18-20,25H,2,7-9,14-17H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t18-,19?,20+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohexane-1-carboxylic acid?
cis-(1R,3S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 478.59 g/mol, XLogP of 4.84, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 178202782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).