(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoate

C29H42N2O6 — CID 54558484

IUPAC(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoate
SMILESCCCCCCCC(=O)C(CCCCCC)C(=O)N[C@@H](Cc1ccccc1)C(=O)On1c(O)ccc1O
InChIInChI=1S/C29H42N2O6/c1-3-5-7-9-14-18-25(32)23(17-13-8-6-4-2)28(35)30-24(21-22-15-11-10-12-16-22)29(36)37-31-26(33)19-20-27(31)34/h10-12,15-16,19-20,23-24,33-34H,3-9,13-14,17-18,21H2,1-2H3,(H,30,35)/t23?,24-/m0/s1
InChIKeyZOWDKZQBPKOKMD-CGAIIQECSA-N
MW514.66 g/mol
LogP5.10
Rot. Bonds18

About (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoate

(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoate (PubChem CID 54558484) has the molecular formula C29H42N2O6 and a molecular weight of 514.66 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoate
PubChem CID54558484
Molecular FormulaC29H42N2O6
Molecular Weight514.66 g/mol
Exact Mass514.30
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoate
SMILESCCCCCCCC(=O)C(CCCCCC)C(=O)N[C@@H](Cc1ccccc1)C(=O)On1c(O)ccc1O
InChIInChI=1S/C29H42N2O6/c1-3-5-7-9-14-18-25(32)23(17-13-8-6-4-2)28(35)30-24(21-22-15-11-10-12-16-22)29(36)37-31-26(33)19-20-27(31)34/h10-12,15-16,19-20,23-24,33-34H,3-9,13-14,17-18,21H2,1-2H3,(H,30,35)/t23?,24-/m0/s1
InChIKeyZOWDKZQBPKOKMD-CGAIIQECSA-N
XLogP5.10
TPSA117.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.66
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoate (CID 54558484) is (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoate is CCCCCCCC(=O)C(CCCCCC)C(=O)N[C@@H](Cc1ccccc1)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoate?
The InChIKey is ZOWDKZQBPKOKMD-CGAIIQECSA-N. The full InChI is InChI=1S/C29H42N2O6/c1-3-5-7-9-14-18-25(32)23(17-13-8-6-4-2)28(35)30-24(21-22-15-11-10-12-16-22)29(36)37-31-26(33)19-20-27(31)34/h10-12,15-16,19-20,23-24,33-34H,3-9,13-14,17-18,21H2,1-2H3,(H,30,35)/t23?,24-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoate?
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoate has a molecular weight of 514.66 g/mol, XLogP of 5.10, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 54558484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).