(1R,5S)-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohex-3-ene-1-carboxylic acid

C28H32N2O5 — CID 178193435

IUPAC(1R,5S)-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohex-3-ene-1-carboxylic acid
SMILESCCC(CCC(=O)N[C@@H]1C=CC[C@@H](C(=O)O)C1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H32N2O5/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/h3-7,9-13,18-20,25H,2,8,14-17H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t18-,19?,20-/m1/s1
InChIKeyLLJXHLJKOPZYQU-YSSMNDQQSA-N
MW476.57 g/mol
LogP4.62
Rot. Bonds9

About (1R,5S)-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohex-3-ene-1-carboxylic acid

(1R,5S)-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohex-3-ene-1-carboxylic acid (PubChem CID 178193435) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is (1R,5S)-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohex-3-ene-1-carboxylic acid
PubChem CID178193435
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name(1R,5S)-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohex-3-ene-1-carboxylic acid
SMILESCCC(CCC(=O)N[C@@H]1C=CC[C@@H](C(=O)O)C1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H32N2O5/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/h3-7,9-13,18-20,25H,2,8,14-17H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t18-,19?,20-/m1/s1
InChIKeyLLJXHLJKOPZYQU-YSSMNDQQSA-N
XLogP4.62
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,5S)-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohex-3-ene-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclobutane-1-carboxylic acid
CID 165461494
(1R,5S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]cyclohex-3-ene-1-carboxylic acid
CID 178192721
cis-(1R,3S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohexane-1-carboxylic acid
CID 178202782
trans-(1R,2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 178195647
(1R,5S)-5-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]cyclohex-3-ene-1-carboxylic acid
CID 178198605
cis-(1R,3S)-3-[[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid
CID 178192418
9H-fluoren-9-ylmethyl N-hexan-3-ylcarbamate
CID 118461263
(1R,5S)-5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]cyclohex-3-ene-1-carboxylic acid
CID 178193437
(3R)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]pentanoic acid
CID 165466286
cis-(1S,2R)-2-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 178195363
4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]hexanoic acid
CID 178191454
cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylic acid
CID 178191934

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,5S)-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohex-3-ene-1-carboxylic acid (CID 178193435) is (1R,5S)-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,5S)-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,5S)-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohex-3-ene-1-carboxylic acid is CCC(CCC(=O)N[C@@H]1C=CC[C@@H](C(=O)O)C1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (1R,5S)-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is LLJXHLJKOPZYQU-YSSMNDQQSA-N. The full InChI is InChI=1S/C28H32N2O5/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/h3-7,9-13,18-20,25H,2,8,14-17H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t18-,19?,20-/m1/s1.
What are the key properties of (1R,5S)-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohex-3-ene-1-carboxylic acid?
(1R,5S)-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 476.57 g/mol, XLogP of 4.62, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 178193435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).