2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]propanoic acid

C24H32N6O6S — CID 22350001

IUPAC2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]propanoic acid
SMILESCC(=O)N1CSCC1C(=O)NC(CNC(=O)N1CCC2(CC1)C(=O)N(C)CN2c1ccccc1)C(=O)O
InChIInChI=1S/C24H32N6O6S/c1-16(31)29-15-37-13-19(29)20(32)26-18(21(33)34)12-25-23(36)28-10-8-24(9-11-28)22(35)27(2)14-30(24)17-6-4-3-5-7-17/h3-7,18-19H,8-15H2,1-2H3,(H,25,36)(H,26,32)(H,33,34)
InChIKeyVJCAPBLAAYWSNY-UHFFFAOYSA-N
MW532.62 g/mol
LogP-0.04
Rot. Bonds6

About 2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]propanoic acid

2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]propanoic acid (PubChem CID 22350001) has the molecular formula C24H32N6O6S and a molecular weight of 532.62 g/mol. Its IUPAC name is 2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]propanoic acid
PubChem CID22350001
Molecular FormulaC24H32N6O6S
Molecular Weight532.62 g/mol
Exact Mass532.21
IUPAC Name2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]propanoic acid
SMILESCC(=O)N1CSCC1C(=O)NC(CNC(=O)N1CCC2(CC1)C(=O)N(C)CN2c1ccccc1)C(=O)O
InChIInChI=1S/C24H32N6O6S/c1-16(31)29-15-37-13-19(29)20(32)26-18(21(33)34)12-25-23(36)28-10-8-24(9-11-28)22(35)27(2)14-30(24)17-6-4-3-5-7-17/h3-7,18-19H,8-15H2,1-2H3,(H,25,36)(H,26,32)(H,33,34)
InChIKeyVJCAPBLAAYWSNY-UHFFFAOYSA-N
XLogP-0.04
TPSA142.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]propanoic acid?
The IUPAC name of 2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]propanoic acid (CID 22350001) is 2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]propanoic acid is CC(=O)N1CSCC1C(=O)NC(CNC(=O)N1CCC2(CC1)C(=O)N(C)CN2c1ccccc1)C(=O)O.
What is the InChIKey of 2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]propanoic acid?
The InChIKey is VJCAPBLAAYWSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O6S/c1-16(31)29-15-37-13-19(29)20(32)26-18(21(33)34)12-25-23(36)28-10-8-24(9-11-28)22(35)27(2)14-30(24)17-6-4-3-5-7-17/h3-7,18-19H,8-15H2,1-2H3,(H,25,36)(H,26,32)(H,33,34).
What are the key properties of 2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]propanoic acid?
2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]propanoic acid has a molecular weight of 532.62 g/mol, XLogP of -0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]propanoic acid is sourced from PubChem (CID 22350001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).