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

C28H30N2O5 — CID 178195363

IUPACcis-(1S,2R)-2-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(NC1C=CCC(C(=O)N[C@@H]2CCC[C@@H]2C(=O)O)C1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H30N2O5/c31-26(30-25-14-6-13-23(25)27(32)33)17-7-5-8-18(15-17)29-28(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,29,34)(H,30,31)(H,32,33)/t17?,18?,23-,25+/m0/s1
InChIKeyGIDHQADHMLAJPC-YRHILVGOSA-N
MW474.56 g/mol
LogP4.23
Rot. Bonds6

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

cis-(1S,2R)-2-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 178195363) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carbonyl]amino]cyclopentane-1-carboxylic acid
PubChem CID178195363
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Namecis-(1S,2R)-2-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(NC1C=CCC(C(=O)N[C@@H]2CCC[C@@H]2C(=O)O)C1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H30N2O5/c31-26(30-25-14-6-13-23(25)27(32)33)17-7-5-8-18(15-17)29-28(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,29,34)(H,30,31)(H,32,33)/t17?,18?,23-,25+/m0/s1
InChIKeyGIDHQADHMLAJPC-YRHILVGOSA-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

(1R,5S)-5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]cyclohex-3-ene-1-carboxylic acid
CID 178193437
cis-(1S,2R)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 178199251
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
cis-(1S,2R)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 178191579
cis-(1S,2R)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 178193574
2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 165485531
(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-3-ene-1-carboxylic acid
CID 39345638
(1R,5S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]cyclohex-3-ene-1-carboxylic acid
CID 178192721
cis-(1S,2R)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid
CID 178191921
2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)oxane-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 165488157

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carbonyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 178195363) is cis-(1S,2R)-2-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carbonyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carbonyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carbonyl]amino]cyclopentane-1-carboxylic acid is O=C(NC1C=CCC(C(=O)N[C@@H]2CCC[C@@H]2C(=O)O)C1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of cis-(1S,2R)-2-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carbonyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is GIDHQADHMLAJPC-YRHILVGOSA-N. The full InChI is InChI=1S/C28H30N2O5/c31-26(30-25-14-6-13-23(25)27(32)33)17-7-5-8-18(15-17)29-28(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,29,34)(H,30,31)(H,32,33)/t17?,18?,23-,25+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carbonyl]amino]cyclopentane-1-carboxylic acid?
cis-(1S,2R)-2-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carbonyl]amino]cyclopentane-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 cis-(1S,2R)-2-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 178195363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).