5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2R)-2-amino-2-hexadecanoylpentanedioate

C29H50N2O7 — CID 57014898

IUPAC5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2R)-2-amino-2-hexadecanoylpentanedioate
SMILESCCCCCCCCCCCCCCCC(=O)[C@](N)(CCC(=O)OC(C)(C)C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C29H50N2O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(32)29(30,22-21-26(35)37-28(2,3)4)27(36)38-31-24(33)19-20-25(31)34/h19-20,33-34H,5-18,21-22,30H2,1-4H3/t29-/m1/s1
InChIKeyZJMAUUUDHWREEY-GDLZYMKVSA-N
MW538.73 g/mol
LogP5.72
Rot. Bonds20

About 5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2R)-2-amino-2-hexadecanoylpentanedioate

5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2R)-2-amino-2-hexadecanoylpentanedioate (PubChem CID 57014898) has the molecular formula C29H50N2O7 and a molecular weight of 538.73 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2R)-2-amino-2-hexadecanoylpentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2R)-2-amino-2-hexadecanoylpentanedioate
PubChem CID57014898
Molecular FormulaC29H50N2O7
Molecular Weight538.73 g/mol
Exact Mass538.36
IUPAC Name5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2R)-2-amino-2-hexadecanoylpentanedioate
SMILESCCCCCCCCCCCCCCCC(=O)[C@](N)(CCC(=O)OC(C)(C)C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C29H50N2O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(32)29(30,22-21-26(35)37-28(2,3)4)27(36)38-31-24(33)19-20-25(31)34/h19-20,33-34H,5-18,21-22,30H2,1-4H3/t29-/m1/s1
InChIKeyZJMAUUUDHWREEY-GDLZYMKVSA-N
XLogP5.72
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2R)-2-amino-2-hexadecanoylpentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2R)-2-amino-2-hexadecanoylpentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2R)-2-amino-2-hexadecanoylpentanedioate (CID 57014898) is 5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2R)-2-amino-2-hexadecanoylpentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2R)-2-amino-2-hexadecanoylpentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2R)-2-amino-2-hexadecanoylpentanedioate is CCCCCCCCCCCCCCCC(=O)[C@](N)(CCC(=O)OC(C)(C)C)C(=O)On1c(O)ccc1O.
What is the InChIKey of 5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2R)-2-amino-2-hexadecanoylpentanedioate?
The InChIKey is ZJMAUUUDHWREEY-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H50N2O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(32)29(30,22-21-26(35)37-28(2,3)4)27(36)38-31-24(33)19-20-25(31)34/h19-20,33-34H,5-18,21-22,30H2,1-4H3/t29-/m1/s1.
What are the key properties of 5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2R)-2-amino-2-hexadecanoylpentanedioate?
5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2R)-2-amino-2-hexadecanoylpentanedioate has a molecular weight of 538.73 g/mol, XLogP of 5.72, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2R)-2-amino-2-hexadecanoylpentanedioate is sourced from PubChem (CID 57014898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).