2-[[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]-3-methylbutanoic acid

C27H40N2O6 — CID 175030337

IUPAC2-[[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCCn1cc(C(CC)(CC)c2ccc(OCC(O)CO)c(C)c2)cc1C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C27H40N2O6/c1-7-27(8-2,19-10-11-23(18(6)12-19)35-16-21(31)15-30)20-13-22(29(9-3)14-20)25(32)28-24(17(4)5)26(33)34/h10-14,17,21,24,30-31H,7-9,15-16H2,1-6H3,(H,28,32)(H,33,34)
InChIKeyBLTVBZKDSRDJBP-UHFFFAOYSA-N
MW488.63 g/mol
LogP3.49
Rot. Bonds13

About 2-[[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]-3-methylbutanoic acid

2-[[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 175030337) has the molecular formula C27H40N2O6 and a molecular weight of 488.63 g/mol. Its IUPAC name is 2-[[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]-3-methylbutanoic acid
PubChem CID175030337
Molecular FormulaC27H40N2O6
Molecular Weight488.63 g/mol
Exact Mass488.29
IUPAC Name2-[[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCCn1cc(C(CC)(CC)c2ccc(OCC(O)CO)c(C)c2)cc1C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C27H40N2O6/c1-7-27(8-2,19-10-11-23(18(6)12-19)35-16-21(31)15-30)20-13-22(29(9-3)14-20)25(32)28-24(17(4)5)26(33)34/h10-14,17,21,24,30-31H,7-9,15-16H2,1-6H3,(H,28,32)(H,33,34)
InChIKeyBLTVBZKDSRDJBP-UHFFFAOYSA-N
XLogP3.49
TPSA121.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

N-(2,3-dihydroxypropyl)-1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide
CID 175675806
N-[3-(diethylamino)propyl]-1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide
CID 162671292
1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]-N-(2-piperidin-1-ylethyl)pyrrole-2-carboxamide
CID 162673797
1-chloro-3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propan-2-one
CID 102133626
methyl 3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate
CID 69333758
2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 43639540
3-[4-[3-[4-(3-hydroxy-4,4-dimethylpent-1-enyl)phenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 69334359
(2S)-3-[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 58598395
4-(2,3-dihydroxypropoxy)-3-methylbenzoic acid
CID 107673437
(2S,3R)-2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]-3-methylpentanoic acid
CID 127039940
(2S)-3-[4-[3-[4-(3-hydroxy-3-methylbut-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 57433028
3-[4-[3-[4-[(E)-4-ethyl-4-hydroxyhex-2-en-2-yl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 87788090

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]-3-methylbutanoic acid (CID 175030337) is 2-[[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]-3-methylbutanoic acid is CCn1cc(C(CC)(CC)c2ccc(OCC(O)CO)c(C)c2)cc1C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is BLTVBZKDSRDJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O6/c1-7-27(8-2,19-10-11-23(18(6)12-19)35-16-21(31)15-30)20-13-22(29(9-3)14-20)25(32)28-24(17(4)5)26(33)34/h10-14,17,21,24,30-31H,7-9,15-16H2,1-6H3,(H,28,32)(H,33,34).
What are the key properties of 2-[[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]-3-methylbutanoic acid?
2-[[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 488.63 g/mol, XLogP of 3.49, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 175030337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).