(2S)-3-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2,3,5,6-tetrafluorobenzoyl)amino]propanoic acid

C24H23F4N5O5 — CID 58733519

IUPAC(2S)-3-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2,3,5,6-tetrafluorobenzoyl)amino]propanoic acid
SMILESO=C(N[C@@H](CNC(=O)N1CCC2(CC1)C(=O)NCN2c1ccccc1)C(=O)O)c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C24H23F4N5O5/c25-14-10-15(26)19(28)17(18(14)27)20(34)31-16(21(35)36)11-29-23(38)32-8-6-24(7-9-32)22(37)30-12-33(24)13-4-2-1-3-5-13/h1-5,10,16H,6-9,11-12H2,(H,29,38)(H,30,37)(H,31,34)(H,35,36)/t16-/m0/s1
InChIKeyFNVUDMNMPIWAPO-INIZCTEOSA-N
MW537.47 g/mol
LogP1.56
Rot. Bonds6

About (2S)-3-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2,3,5,6-tetrafluorobenzoyl)amino]propanoic acid

(2S)-3-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2,3,5,6-tetrafluorobenzoyl)amino]propanoic acid (PubChem CID 58733519) has the molecular formula C24H23F4N5O5 and a molecular weight of 537.47 g/mol. Its IUPAC name is (2S)-3-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2,3,5,6-tetrafluorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2,3,5,6-tetrafluorobenzoyl)amino]propanoic acid
PubChem CID58733519
Molecular FormulaC24H23F4N5O5
Molecular Weight537.47 g/mol
Exact Mass537.16
IUPAC Name(2S)-3-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2,3,5,6-tetrafluorobenzoyl)amino]propanoic acid
SMILESO=C(N[C@@H](CNC(=O)N1CCC2(CC1)C(=O)NCN2c1ccccc1)C(=O)O)c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C24H23F4N5O5/c25-14-10-15(26)19(28)17(18(14)27)20(34)31-16(21(35)36)11-29-23(38)32-8-6-24(7-9-32)22(37)30-12-33(24)13-4-2-1-3-5-13/h1-5,10,16H,6-9,11-12H2,(H,29,38)(H,30,37)(H,31,34)(H,35,36)/t16-/m0/s1
InChIKeyFNVUDMNMPIWAPO-INIZCTEOSA-N
XLogP1.56
TPSA131.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.47
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (2S)-3-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2,3,5,6-tetrafluorobenzoyl)amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2,3,5,6-tetrafluorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2,3,5,6-tetrafluorobenzoyl)amino]propanoic acid (CID 58733519) is (2S)-3-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2,3,5,6-tetrafluorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2,3,5,6-tetrafluorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2,3,5,6-tetrafluorobenzoyl)amino]propanoic acid is O=C(N[C@@H](CNC(=O)N1CCC2(CC1)C(=O)NCN2c1ccccc1)C(=O)O)c1c(F)c(F)cc(F)c1F.
What is the InChIKey of (2S)-3-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2,3,5,6-tetrafluorobenzoyl)amino]propanoic acid?
The InChIKey is FNVUDMNMPIWAPO-INIZCTEOSA-N. The full InChI is InChI=1S/C24H23F4N5O5/c25-14-10-15(26)19(28)17(18(14)27)20(34)31-16(21(35)36)11-29-23(38)32-8-6-24(7-9-32)22(37)30-12-33(24)13-4-2-1-3-5-13/h1-5,10,16H,6-9,11-12H2,(H,29,38)(H,30,37)(H,31,34)(H,35,36)/t16-/m0/s1.
What are the key properties of (2S)-3-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2,3,5,6-tetrafluorobenzoyl)amino]propanoic acid?
(2S)-3-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2,3,5,6-tetrafluorobenzoyl)amino]propanoic acid has a molecular weight of 537.47 g/mol, XLogP of 1.56, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2,3,5,6-tetrafluorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 58733519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).