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

C27H40N2O7 — CID 131968727

IUPAC(3-ethyl-1,2,2-trimethylcyclopentyl) (2S)-1-[(2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCCC1CCC(C)(OC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H](O)Cc2ccc(O)c(O)c2)C1(C)C
InChIInChI=1S/C27H40N2O7/c1-6-18-11-12-27(5,26(18,3)4)36-25(35)19-8-7-13-29(19)24(34)16(2)28-23(33)22(32)15-17-9-10-20(30)21(31)14-17/h9-10,14,16,18-19,22,30-32H,6-8,11-13,15H2,1-5H3,(H,28,33)/t16-,18?,19-,22-,27?/m0/s1
InChIKeyAJEXGRINCPELCO-LIQXOPCOSA-N
MW504.62 g/mol
LogP2.64
Rot. Bonds8

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

(3-ethyl-1,2,2-trimethylcyclopentyl) (2S)-1-[(2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 131968727) has the molecular formula C27H40N2O7 and a molecular weight of 504.62 g/mol. Its IUPAC name is (3-ethyl-1,2,2-trimethylcyclopentyl) (2S)-1-[(2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(3-ethyl-1,2,2-trimethylcyclopentyl) (2S)-1-[(2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
PubChem CID131968727
Molecular FormulaC27H40N2O7
Molecular Weight504.62 g/mol
Exact Mass504.28
IUPAC Name(3-ethyl-1,2,2-trimethylcyclopentyl) (2S)-1-[(2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCCC1CCC(C)(OC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H](O)Cc2ccc(O)c(O)c2)C1(C)C
InChIInChI=1S/C27H40N2O7/c1-6-18-11-12-27(5,26(18,3)4)36-25(35)19-8-7-13-29(19)24(34)16(2)28-23(33)22(32)15-17-9-10-20(30)21(31)14-17/h9-10,14,16,18-19,22,30-32H,6-8,11-13,15H2,1-5H3,(H,28,33)/t16-,18?,19-,22-,27?/m0/s1
InChIKeyAJEXGRINCPELCO-LIQXOPCOSA-N
XLogP2.64
TPSA136.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 52.64
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

[(3R)-3-ethyl-1,2,2-trimethylcyclopentyl] 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 130441192
(3-ethyl-1,2,2-trimethylcyclopentyl) 1-[2-[(3,4-dihydroxyphenyl)methylamino]propanoyl]pyrrolidine-2-carboxylate
CID 130440927
S-cyclohexyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbothioate
CID 130441049
(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
3-(3,4-dihydroxyphenyl)-N-[1-[2-(3-fluoropiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-hydroxypropanamide
CID 130434029
(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
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 130433953
(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
S-cyclohexyl 3-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]-1,3-thiazolidine-4-carbothioate
CID 130440925
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
3-(3,4-dihydroxyphenyl)-N-[1-[2-(3-fluoropiperidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]-2-hydroxypropanamide
CID 130434036

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1,2,2-trimethylcyclopentyl) (2S)-1-[(2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of (3-ethyl-1,2,2-trimethylcyclopentyl) (2S)-1-[(2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate (CID 131968727) is (3-ethyl-1,2,2-trimethylcyclopentyl) (2S)-1-[(2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (3-ethyl-1,2,2-trimethylcyclopentyl) (2S)-1-[(2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (3-ethyl-1,2,2-trimethylcyclopentyl) (2S)-1-[(2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate is CCC1CCC(C)(OC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H](O)Cc2ccc(O)c(O)c2)C1(C)C.
What is the InChIKey of (3-ethyl-1,2,2-trimethylcyclopentyl) (2S)-1-[(2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is AJEXGRINCPELCO-LIQXOPCOSA-N. The full InChI is InChI=1S/C27H40N2O7/c1-6-18-11-12-27(5,26(18,3)4)36-25(35)19-8-7-13-29(19)24(34)16(2)28-23(33)22(32)15-17-9-10-20(30)21(31)14-17/h9-10,14,16,18-19,22,30-32H,6-8,11-13,15H2,1-5H3,(H,28,33)/t16-,18?,19-,22-,27?/m0/s1.
What are the key properties of (3-ethyl-1,2,2-trimethylcyclopentyl) (2S)-1-[(2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?
(3-ethyl-1,2,2-trimethylcyclopentyl) (2S)-1-[(2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 504.62 g/mol, XLogP of 2.64, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1,2,2-trimethylcyclopentyl) (2S)-1-[(2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 131968727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).