4-[3-methyl-8-[(2R)-3-methyl-2-[[2-methyl-5-(trifluoromethyl)benzoyl]amino]butanoyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid

C29H33F3N4O5 — CID 118417225

IUPAC4-[3-methyl-8-[(2R)-3-methyl-2-[[2-methyl-5-(trifluoromethyl)benzoyl]amino]butanoyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid
SMILESCc1ccc(C(F)(F)F)cc1C(=O)N[C@@H](C(=O)N1CCC2(CC1)C(=O)N(C)CN2c1ccc(C(=O)O)cc1)C(C)C
InChIInChI=1S/C29H33F3N4O5/c1-17(2)23(33-24(37)22-15-20(29(30,31)32)8-5-18(22)3)25(38)35-13-11-28(12-14-35)27(41)34(4)16-36(28)21-9-6-19(7-10-21)26(39)40/h5-10,15,17,23H,11-14,16H2,1-4H3,(H,33,37)(H,39,40)/t23-/m1/s1
InChIKeyHIDNZZJXDDHNIT-HSZRJFAPSA-N
MW574.60 g/mol
LogP3.76
Rot. Bonds6

About 4-[3-methyl-8-[(2R)-3-methyl-2-[[2-methyl-5-(trifluoromethyl)benzoyl]amino]butanoyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid

4-[3-methyl-8-[(2R)-3-methyl-2-[[2-methyl-5-(trifluoromethyl)benzoyl]amino]butanoyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid (PubChem CID 118417225) has the molecular formula C29H33F3N4O5 and a molecular weight of 574.60 g/mol. Its IUPAC name is 4-[3-methyl-8-[(2R)-3-methyl-2-[[2-methyl-5-(trifluoromethyl)benzoyl]amino]butanoyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-methyl-8-[(2R)-3-methyl-2-[[2-methyl-5-(trifluoromethyl)benzoyl]amino]butanoyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid
PubChem CID118417225
Molecular FormulaC29H33F3N4O5
Molecular Weight574.60 g/mol
Exact Mass574.24
IUPAC Name4-[3-methyl-8-[(2R)-3-methyl-2-[[2-methyl-5-(trifluoromethyl)benzoyl]amino]butanoyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid
SMILESCc1ccc(C(F)(F)F)cc1C(=O)N[C@@H](C(=O)N1CCC2(CC1)C(=O)N(C)CN2c1ccc(C(=O)O)cc1)C(C)C
InChIInChI=1S/C29H33F3N4O5/c1-17(2)23(33-24(37)22-15-20(29(30,31)32)8-5-18(22)3)25(38)35-13-11-28(12-14-35)27(41)34(4)16-36(28)21-9-6-19(7-10-21)26(39)40/h5-10,15,17,23H,11-14,16H2,1-4H3,(H,33,37)(H,39,40)/t23-/m1/s1
InChIKeyHIDNZZJXDDHNIT-HSZRJFAPSA-N
XLogP3.76
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.60
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[3-methyl-8-[(2R)-3-methyl-2-[[2-methyl-5-(trifluoromethyl)benzoyl]amino]butanoyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-8-[(2R)-3-methyl-2-[[2-methyl-5-(trifluoromethyl)benzoyl]amino]butanoyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid?
The IUPAC name of 4-[3-methyl-8-[(2R)-3-methyl-2-[[2-methyl-5-(trifluoromethyl)benzoyl]amino]butanoyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid (CID 118417225) is 4-[3-methyl-8-[(2R)-3-methyl-2-[[2-methyl-5-(trifluoromethyl)benzoyl]amino]butanoyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-methyl-8-[(2R)-3-methyl-2-[[2-methyl-5-(trifluoromethyl)benzoyl]amino]butanoyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid?
The canonical SMILES for 4-[3-methyl-8-[(2R)-3-methyl-2-[[2-methyl-5-(trifluoromethyl)benzoyl]amino]butanoyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid is Cc1ccc(C(F)(F)F)cc1C(=O)N[C@@H](C(=O)N1CCC2(CC1)C(=O)N(C)CN2c1ccc(C(=O)O)cc1)C(C)C.
What is the InChIKey of 4-[3-methyl-8-[(2R)-3-methyl-2-[[2-methyl-5-(trifluoromethyl)benzoyl]amino]butanoyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid?
The InChIKey is HIDNZZJXDDHNIT-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H33F3N4O5/c1-17(2)23(33-24(37)22-15-20(29(30,31)32)8-5-18(22)3)25(38)35-13-11-28(12-14-35)27(41)34(4)16-36(28)21-9-6-19(7-10-21)26(39)40/h5-10,15,17,23H,11-14,16H2,1-4H3,(H,33,37)(H,39,40)/t23-/m1/s1.
What are the key properties of 4-[3-methyl-8-[(2R)-3-methyl-2-[[2-methyl-5-(trifluoromethyl)benzoyl]amino]butanoyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid?
4-[3-methyl-8-[(2R)-3-methyl-2-[[2-methyl-5-(trifluoromethyl)benzoyl]amino]butanoyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid has a molecular weight of 574.60 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-8-[(2R)-3-methyl-2-[[2-methyl-5-(trifluoromethyl)benzoyl]amino]butanoyl]-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid is sourced from PubChem (CID 118417225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).