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

C27H30N2O5 — CID 178198605

IUPAC(1R,5S)-5-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]cyclohex-3-ene-1-carboxylic acid
SMILESCCC(C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H]1C=CC[C@@H](C(=O)O)C1
InChIInChI=1S/C27H30N2O5/c1-3-27(2,25(32)28-18-10-8-9-17(15-18)24(30)31)29-26(33)34-16-23-21-13-6-4-11-19(21)20-12-5-7-14-22(20)23/h4-8,10-14,17-18,23H,3,9,15-16H2,1-2H3,(H,28,32)(H,29,33)(H,30,31)/t17-,18-,27?/m1/s1
InChIKeyPPQMYDALIANZIR-BIUPWONXSA-N
MW462.55 g/mol
LogP4.23
Rot. Bonds7

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

(1R,5S)-5-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]cyclohex-3-ene-1-carboxylic acid (PubChem CID 178198605) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is (1R,5S)-5-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-5-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]cyclohex-3-ene-1-carboxylic acid
PubChem CID178198605
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name(1R,5S)-5-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]cyclohex-3-ene-1-carboxylic acid
SMILESCCC(C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H]1C=CC[C@@H](C(=O)O)C1
InChIInChI=1S/C27H30N2O5/c1-3-27(2,25(32)28-18-10-8-9-17(15-18)24(30)31)29-26(33)34-16-23-21-13-6-4-11-19(21)20-12-5-7-14-22(20)23/h4-8,10-14,17-18,23H,3,9,15-16H2,1-2H3,(H,28,32)(H,29,33)(H,30,31)/t17-,18-,27?/m1/s1
InChIKeyPPQMYDALIANZIR-BIUPWONXSA-N
XLogP4.23
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(1R,5S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]cyclohex-3-ene-1-carboxylic acid
CID 178192721
(1R,5S)-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohex-3-ene-1-carboxylic acid
CID 178193435
(1R,5S)-5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]cyclohex-3-ene-1-carboxylic acid
CID 178193437
9H-fluoren-9-ylmethyl N-(1-fluoro-2-methyl-1-oxobutan-2-yl)carbamate
CID 10315254
cis-(1S,2R)-2-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 178195363
3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 104866483
cis-(1R,2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoyl]amino]cyclohexane-1-carboxylic acid
CID 178193919
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpent-4-ynoic acid
CID 51885237
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 11248754
(2R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178193121
(2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 154724956
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanedioic acid
CID 56924002

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-5-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,5S)-5-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]cyclohex-3-ene-1-carboxylic acid (CID 178198605) is (1R,5S)-5-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,5S)-5-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,5S)-5-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]cyclohex-3-ene-1-carboxylic acid is CCC(C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H]1C=CC[C@@H](C(=O)O)C1.
What is the InChIKey of (1R,5S)-5-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is PPQMYDALIANZIR-BIUPWONXSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-3-27(2,25(32)28-18-10-8-9-17(15-18)24(30)31)29-26(33)34-16-23-21-13-6-4-11-19(21)20-12-5-7-14-22(20)23/h4-8,10-14,17-18,23H,3,9,15-16H2,1-2H3,(H,28,32)(H,29,33)(H,30,31)/t17-,18-,27?/m1/s1.
What are the key properties of (1R,5S)-5-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]cyclohex-3-ene-1-carboxylic acid?
(1R,5S)-5-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 462.55 g/mol, XLogP of 4.23, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-5-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 178198605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).