(1R,5S)-5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]cyclohex-3-ene-1-carboxylic acid

C28H30N2O5 — CID 178193437

IUPAC(1R,5S)-5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(N[C@@H]1CCC[C@@H]1C(=O)N[C@@H]1C=CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H30N2O5/c31-26(29-18-8-5-7-17(15-18)27(32)33)23-13-6-14-25(23)30-28(34)35-16-24-21-11-3-1-9-19(21)20-10-2-4-12-22(20)24/h1-5,8-12,17-18,23-25H,6-7,13-16H2,(H,29,31)(H,30,34)(H,32,33)/t17-,18-,23+,25-/m1/s1
InChIKeyHSANUYSURFXUGT-MGOSVXKISA-N
MW474.56 g/mol
LogP4.23
Rot. Bonds6

About (1R,5S)-5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]cyclohex-3-ene-1-carboxylic acid

(1R,5S)-5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]cyclohex-3-ene-1-carboxylic acid (PubChem CID 178193437) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is (1R,5S)-5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]cyclohex-3-ene-1-carboxylic acid
PubChem CID178193437
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name(1R,5S)-5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(N[C@@H]1CCC[C@@H]1C(=O)N[C@@H]1C=CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H30N2O5/c31-26(29-18-8-5-7-17(15-18)27(32)33)23-13-6-14-25(23)30-28(34)35-16-24-21-11-3-1-9-19(21)20-10-2-4-12-22(20)24/h1-5,8-12,17-18,23-25H,6-7,13-16H2,(H,29,31)(H,30,34)(H,32,33)/t17-,18-,23+,25-/m1/s1
InChIKeyHSANUYSURFXUGT-MGOSVXKISA-N
XLogP4.23
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,2R)-2-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 178195363
2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 4712584
cis-(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid;cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 127239806
cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 91758019
(1R,5S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]cyclohex-3-ene-1-carboxylic acid
CID 178192721
cis-(1S,2R)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 178199251
2-[[(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 165495626
(1R,5S)-5-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]cyclohex-3-ene-1-carboxylic acid
CID 178198605
cis-(1S,2R)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 178191579
1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropane-1-carboxylic acid
CID 178191458
(1R,5S)-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohex-3-ene-1-carboxylic acid
CID 178193435
cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 86295180

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,5S)-5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]cyclohex-3-ene-1-carboxylic acid (CID 178193437) is (1R,5S)-5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,5S)-5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,5S)-5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]cyclohex-3-ene-1-carboxylic acid is O=C(N[C@@H]1CCC[C@@H]1C(=O)N[C@@H]1C=CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (1R,5S)-5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is HSANUYSURFXUGT-MGOSVXKISA-N. The full InChI is InChI=1S/C28H30N2O5/c31-26(29-18-8-5-7-17(15-18)27(32)33)23-13-6-14-25(23)30-28(34)35-16-24-21-11-3-1-9-19(21)20-10-2-4-12-22(20)24/h1-5,8-12,17-18,23-25H,6-7,13-16H2,(H,29,31)(H,30,34)(H,32,33)/t17-,18-,23+,25-/m1/s1.
What are the key properties of (1R,5S)-5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]cyclohex-3-ene-1-carboxylic acid?
(1R,5S)-5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 474.56 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 178193437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).