2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[(2S)-2-[(3,4,5-trihydroxybenzoyl)amino]propanoyl]pyrrolidine-2-carboxylate

C26H36N2O7 — CID 130441190

IUPAC2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[(2S)-2-[(3,4,5-trihydroxybenzoyl)amino]propanoyl]pyrrolidine-2-carboxylate
SMILESC[C@H](NC(=O)c1cc(O)c(O)c(O)c1)C(=O)N1CCCC1C(=O)OCCC1CCC2(C)C1C2(C)C
InChIInChI=1S/C26H36N2O7/c1-14(27-22(32)16-12-18(29)20(31)19(30)13-16)23(33)28-10-5-6-17(28)24(34)35-11-8-15-7-9-26(4)21(15)25(26,2)3/h12-15,17,21,29-31H,5-11H2,1-4H3,(H,27,32)/t14-,15?,17?,21?,26?/m0/s1
InChIKeyGYVDKMOLCZLAOX-UKBONHFBSA-N
MW488.58 g/mol
LogP2.92
Rot. Bonds7

About 2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[(2S)-2-[(3,4,5-trihydroxybenzoyl)amino]propanoyl]pyrrolidine-2-carboxylate

2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[(2S)-2-[(3,4,5-trihydroxybenzoyl)amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 130441190) has the molecular formula C26H36N2O7 and a molecular weight of 488.58 g/mol. Its IUPAC name is 2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[(2S)-2-[(3,4,5-trihydroxybenzoyl)amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[(2S)-2-[(3,4,5-trihydroxybenzoyl)amino]propanoyl]pyrrolidine-2-carboxylate
PubChem CID130441190
Molecular FormulaC26H36N2O7
Molecular Weight488.58 g/mol
Exact Mass488.25
IUPAC Name2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[(2S)-2-[(3,4,5-trihydroxybenzoyl)amino]propanoyl]pyrrolidine-2-carboxylate
SMILESC[C@H](NC(=O)c1cc(O)c(O)c(O)c1)C(=O)N1CCCC1C(=O)OCCC1CCC2(C)C1C2(C)C
InChIInChI=1S/C26H36N2O7/c1-14(27-22(32)16-12-18(29)20(31)19(30)13-16)23(33)28-10-5-6-17(28)24(34)35-11-8-15-7-9-26(4)21(15)25(26,2)3/h12-15,17,21,29-31H,5-11H2,1-4H3,(H,27,32)/t14-,15?,17?,21?,26?/m0/s1
InChIKeyGYVDKMOLCZLAOX-UKBONHFBSA-N
XLogP2.92
TPSA136.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 52.92
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

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
2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-nitrosopropanoyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylate
CID 131968683
ethyl 1-(2-acetamidopropanoyl)pyrrolidine-2-carboxylate
CID 55006105
(2S)-1-[(2S)-2-benzamidopropanoyl]pyrrolidine-2-carboxamide
CID 169260137
(2R)-1-(2-benzamidopropanoyl)pyrrolidine-2-carboxylic acid
CID 78920023
ethyl (2S)-1-[(2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 15679346
(3S)-3-[[1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043754
methyl (2R)-1-[(2S)-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 93039678
(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
4-amino-3-ethyl-N-[(2S)-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide
CID 142098430
(2S)-1-[(2S)-2-benzamidopropanoyl]-N-ethylpyrrolidine-2-carboxamide
CID 54309979

Frequently Asked Questions

What is the IUPAC name of 2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[(2S)-2-[(3,4,5-trihydroxybenzoyl)amino]propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of 2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[(2S)-2-[(3,4,5-trihydroxybenzoyl)amino]propanoyl]pyrrolidine-2-carboxylate (CID 130441190) is 2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[(2S)-2-[(3,4,5-trihydroxybenzoyl)amino]propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for 2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[(2S)-2-[(3,4,5-trihydroxybenzoyl)amino]propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for 2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[(2S)-2-[(3,4,5-trihydroxybenzoyl)amino]propanoyl]pyrrolidine-2-carboxylate is C[C@H](NC(=O)c1cc(O)c(O)c(O)c1)C(=O)N1CCCC1C(=O)OCCC1CCC2(C)C1C2(C)C.
What is the InChIKey of 2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[(2S)-2-[(3,4,5-trihydroxybenzoyl)amino]propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is GYVDKMOLCZLAOX-UKBONHFBSA-N. The full InChI is InChI=1S/C26H36N2O7/c1-14(27-22(32)16-12-18(29)20(31)19(30)13-16)23(33)28-10-5-6-17(28)24(34)35-11-8-15-7-9-26(4)21(15)25(26,2)3/h12-15,17,21,29-31H,5-11H2,1-4H3,(H,27,32)/t14-,15?,17?,21?,26?/m0/s1.
What are the key properties of 2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[(2S)-2-[(3,4,5-trihydroxybenzoyl)amino]propanoyl]pyrrolidine-2-carboxylate?
2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[(2S)-2-[(3,4,5-trihydroxybenzoyl)amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 488.58 g/mol, XLogP of 2.92, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[(2S)-2-[(3,4,5-trihydroxybenzoyl)amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 130441190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).