[(3R)-3-ethyl-1,2,2-trimethylcyclopentyl] 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate

C29H44N2O7 — CID 130441192

IUPAC[(3R)-3-ethyl-1,2,2-trimethylcyclopentyl] 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
SMILESCC[C@@H]1CCC(C)(OC(=O)C2CCCN2C(=O)C(NC(=O)C(O)Cc2ccc(O)c(O)c2)C(C)C)C1(C)C
InChIInChI=1S/C29H44N2O7/c1-7-19-12-13-29(6,28(19,4)5)38-27(37)20-9-8-14-31(20)26(36)24(17(2)3)30-25(35)23(34)16-18-10-11-21(32)22(33)15-18/h10-11,15,17,19-20,23-24,32-34H,7-9,12-14,16H2,1-6H3,(H,30,35)/t19-,20?,23?,24?,29?/m1/s1
InChIKeyRYDHUHHFSWLOQW-WOFNMFADSA-N
MW532.68 g/mol
LogP3.28
Rot. Bonds9

About [(3R)-3-ethyl-1,2,2-trimethylcyclopentyl] 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate

[(3R)-3-ethyl-1,2,2-trimethylcyclopentyl] 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate (PubChem CID 130441192) has the molecular formula C29H44N2O7 and a molecular weight of 532.68 g/mol. Its IUPAC name is [(3R)-3-ethyl-1,2,2-trimethylcyclopentyl] 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(3R)-3-ethyl-1,2,2-trimethylcyclopentyl] 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
PubChem CID130441192
Molecular FormulaC29H44N2O7
Molecular Weight532.68 g/mol
Exact Mass532.31
IUPAC Name[(3R)-3-ethyl-1,2,2-trimethylcyclopentyl] 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
SMILESCC[C@@H]1CCC(C)(OC(=O)C2CCCN2C(=O)C(NC(=O)C(O)Cc2ccc(O)c(O)c2)C(C)C)C1(C)C
InChIInChI=1S/C29H44N2O7/c1-7-19-12-13-29(6,28(19,4)5)38-27(37)20-9-8-14-31(20)26(36)24(17(2)3)30-25(35)23(34)16-18-10-11-21(32)22(33)15-18/h10-11,15,17,19-20,23-24,32-34H,7-9,12-14,16H2,1-6H3,(H,30,35)/t19-,20?,23?,24?,29?/m1/s1
InChIKeyRYDHUHHFSWLOQW-WOFNMFADSA-N
XLogP3.28
TPSA136.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.68
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(3-ethyl-1,2,2-trimethylcyclopentyl) (2S)-1-[(2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 131968727
(3-ethyl-1,2,2-trimethylcyclopentyl) 1-[2-[(3,4-dihydroxyphenyl)methylamino]propanoyl]pyrrolidine-2-carboxylate
CID 130440927
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(2S)-2-[[(2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate
CID 130440506
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate
CID 130434069
S-cyclohexyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbothioate
CID 130441049
(2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate
CID 131968637
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]cyclopropanecarbonyl]pyrrolidine-2-carboxylate
CID 130433933
3-(3,4-dihydroxyphenyl)-N-[1-[2-(3-fluoropiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-hydroxypropanamide
CID 130434029
2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylate
CID 130441148
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 130433993
benzyl (2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241684
benzyl (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241695

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-ethyl-1,2,2-trimethylcyclopentyl] 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of [(3R)-3-ethyl-1,2,2-trimethylcyclopentyl] 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate (CID 130441192) is [(3R)-3-ethyl-1,2,2-trimethylcyclopentyl] 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for [(3R)-3-ethyl-1,2,2-trimethylcyclopentyl] 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for [(3R)-3-ethyl-1,2,2-trimethylcyclopentyl] 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate is CC[C@@H]1CCC(C)(OC(=O)C2CCCN2C(=O)C(NC(=O)C(O)Cc2ccc(O)c(O)c2)C(C)C)C1(C)C.
What is the InChIKey of [(3R)-3-ethyl-1,2,2-trimethylcyclopentyl] 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate?
The InChIKey is RYDHUHHFSWLOQW-WOFNMFADSA-N. The full InChI is InChI=1S/C29H44N2O7/c1-7-19-12-13-29(6,28(19,4)5)38-27(37)20-9-8-14-31(20)26(36)24(17(2)3)30-25(35)23(34)16-18-10-11-21(32)22(33)15-18/h10-11,15,17,19-20,23-24,32-34H,7-9,12-14,16H2,1-6H3,(H,30,35)/t19-,20?,23?,24?,29?/m1/s1.
What are the key properties of [(3R)-3-ethyl-1,2,2-trimethylcyclopentyl] 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate?
[(3R)-3-ethyl-1,2,2-trimethylcyclopentyl] 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate has a molecular weight of 532.68 g/mol, XLogP of 3.28, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-ethyl-1,2,2-trimethylcyclopentyl] 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 130441192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).