2-[8-(2-amino-3-methylpentanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid;hydrochloride

C27H50ClN3O4S — CID 164609552

IUPAC2-[8-(2-amino-3-methylpentanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid;hydrochloride
SMILESCCCCCCCCCCCCN1C(=O)C(CC(=O)O)SC12CCN(C(=O)C(N)C(C)CC)CC2.Cl
InChIInChI=1S/C27H49N3O4S.ClH/c1-4-6-7-8-9-10-11-12-13-14-17-30-25(33)22(20-23(31)32)35-27(30)15-18-29(19-16-27)26(34)24(28)21(3)5-2;/h21-22,24H,4-20,28H2,1-3H3,(H,31,32);1H
InChIKeyYTXUNZBKZICJKL-UHFFFAOYSA-N
MW548.23 g/mol
LogP5.44
Rot. Bonds16

About 2-[8-(2-amino-3-methylpentanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid;hydrochloride

2-[8-(2-amino-3-methylpentanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid;hydrochloride (PubChem CID 164609552) has the molecular formula C27H50ClN3O4S and a molecular weight of 548.23 g/mol. Its IUPAC name is 2-[8-(2-amino-3-methylpentanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[8-(2-amino-3-methylpentanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid;hydrochloride
PubChem CID164609552
Molecular FormulaC27H50ClN3O4S
Molecular Weight548.23 g/mol
Exact Mass547.32
IUPAC Name2-[8-(2-amino-3-methylpentanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid;hydrochloride
SMILESCCCCCCCCCCCCN1C(=O)C(CC(=O)O)SC12CCN(C(=O)C(N)C(C)CC)CC2.Cl
InChIInChI=1S/C27H49N3O4S.ClH/c1-4-6-7-8-9-10-11-12-13-14-17-30-25(33)22(20-23(31)32)35-27(30)15-18-29(19-16-27)26(34)24(28)21(3)5-2;/h21-22,24H,4-20,28H2,1-3H3,(H,31,32);1H
InChIKeyYTXUNZBKZICJKL-UHFFFAOYSA-N
XLogP5.44
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.23
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[8-(2-amino-3-methylpentanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid;hydrochloride 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 2-[8-(2-amino-3-methylpentanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[8-(2-amino-3-methylpentanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid;hydrochloride (CID 164609552) is 2-[8-(2-amino-3-methylpentanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[8-(2-amino-3-methylpentanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[8-(2-amino-3-methylpentanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid;hydrochloride is CCCCCCCCCCCCN1C(=O)C(CC(=O)O)SC12CCN(C(=O)C(N)C(C)CC)CC2.Cl.
What is the InChIKey of 2-[8-(2-amino-3-methylpentanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid;hydrochloride?
The InChIKey is YTXUNZBKZICJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49N3O4S.ClH/c1-4-6-7-8-9-10-11-12-13-14-17-30-25(33)22(20-23(31)32)35-27(30)15-18-29(19-16-27)26(34)24(28)21(3)5-2;/h21-22,24H,4-20,28H2,1-3H3,(H,31,32);1H.
What are the key properties of 2-[8-(2-amino-3-methylpentanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid;hydrochloride?
2-[8-(2-amino-3-methylpentanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid;hydrochloride has a molecular weight of 548.23 g/mol, XLogP of 5.44, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2-amino-3-methylpentanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid;hydrochloride is sourced from PubChem (CID 164609552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).