2-[8-(2,6-diaminohexanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid

C27H50N4O4S — CID 15955390

IUPAC2-[8-(2,6-diaminohexanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid
SMILESCCCCCCCCCCCCN1C(=O)C(CC(=O)O)SC12CCN(C(=O)C(N)CCCCN)CC2
InChIInChI=1S/C27H50N4O4S/c1-2-3-4-5-6-7-8-9-10-13-18-31-26(35)23(21-24(32)33)36-27(31)15-19-30(20-16-27)25(34)22(29)14-11-12-17-28/h22-23H,2-21,28-29H2,1H3,(H,32,33)
InChIKeyOSKCOUOOXOLIBR-UHFFFAOYSA-N
MW526.79 g/mol
LogP4.10
Rot. Bonds18

About 2-[8-(2,6-diaminohexanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid

2-[8-(2,6-diaminohexanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid (PubChem CID 15955390) has the molecular formula C27H50N4O4S and a molecular weight of 526.79 g/mol. Its IUPAC name is 2-[8-(2,6-diaminohexanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(2,6-diaminohexanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid
PubChem CID15955390
Molecular FormulaC27H50N4O4S
Molecular Weight526.79 g/mol
Exact Mass526.36
IUPAC Name2-[8-(2,6-diaminohexanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid
SMILESCCCCCCCCCCCCN1C(=O)C(CC(=O)O)SC12CCN(C(=O)C(N)CCCCN)CC2
InChIInChI=1S/C27H50N4O4S/c1-2-3-4-5-6-7-8-9-10-13-18-31-26(35)23(21-24(32)33)36-27(31)15-19-30(20-16-27)25(34)22(29)14-11-12-17-28/h22-23H,2-21,28-29H2,1H3,(H,32,33)
InChIKeyOSKCOUOOXOLIBR-UHFFFAOYSA-N
XLogP4.10
TPSA129.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.79
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(2,6-diaminohexanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid?
The IUPAC name of 2-[8-(2,6-diaminohexanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid (CID 15955390) is 2-[8-(2,6-diaminohexanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid.
What is the SMILES notation for 2-[8-(2,6-diaminohexanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid?
The canonical SMILES for 2-[8-(2,6-diaminohexanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid is CCCCCCCCCCCCN1C(=O)C(CC(=O)O)SC12CCN(C(=O)C(N)CCCCN)CC2.
What is the InChIKey of 2-[8-(2,6-diaminohexanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid?
The InChIKey is OSKCOUOOXOLIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N4O4S/c1-2-3-4-5-6-7-8-9-10-13-18-31-26(35)23(21-24(32)33)36-27(31)15-19-30(20-16-27)25(34)22(29)14-11-12-17-28/h22-23H,2-21,28-29H2,1H3,(H,32,33).
What are the key properties of 2-[8-(2,6-diaminohexanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid?
2-[8-(2,6-diaminohexanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid has a molecular weight of 526.79 g/mol, XLogP of 4.10, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2,6-diaminohexanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid is sourced from PubChem (CID 15955390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).